Quantum criticality in interacting systems of confined dipolar rotors is significant for the study of ground state quantum phenomena. This work aims to investigate the quantum critical behaviour of linear chains of small dipolar molecules, expanding on published results for the case of ordinary water (\(H_{2}O\)) and heavy water (\(D_{2}O\)). This will be achieved by studying how molecular isotopes, such as singly deuterated water (HDO), impact properties such as quantum entanglement, quantum phase transitions, and the excitation spectrum of the system. HDO breaks the particle exchange symmetry present in normal and heavy water, eliminating the restriction to either para- or ortho-water energy states. This project is computational in nature and, as such, requires the development of a mathematical model that describes the kinetic and potential energies for a system of rotating dipolar molecules. Due to its asymmetric mass distribution, the first steps will be to determine the principal axes of rotation and an appropriate basis for HDO. Then, a computational technique known as the Density Matrix Renormalization Group (DMRG) and the iTensor Julia library will be used to calculate the properties of interest, which will then be used to analyze the ground-state phase diagram of HDO. This work will provide a greater depth of knowledge regarding the conditions for quantum criticality in dipolar molecular chains and determine the effect of isotopically substituted asymmetric rotating molecules in these systems. The results of this work will identify potential selection criteria for additional molecular species of interest as candidates for applications in quantum devices or quantum computing as quantum bit (qubit) candidates.