Accurate Prediction of Thermodynamic Properties for Polyatomic Molecules

We present a precise and universal method for anticipating the thermodynamic characteristics of polyatomic molecules. Unlike conventional computational approaches that rely on numerous experimental spectroscopy or calorimetry data, our model only utilizes a small number of molecular constants. We accurately predicted the values of entropy, enthalpy, specific heat, and Gibbs free energy for boron trifluoride, which were in excellent accordance with the available experimental data. This investigation introduces a new approach to deal with the anharmonic vibrations of polyatomic molecules