Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study

). The thermodynamic properties and infrared spectrum of liquid acetone predicted by QCE show excellent agreement with experimental data, thus validating the integrated DFT-QTAIM-QCE approach. This work provides the first complete QCE characterization of pure liquid acetone, demonstrating that its macroscopic properties emerge from a dynamic equilibrium of small, weakly-bound clusters rather than extended hydrogen-bonded networks, and establishes a validated computational framework for predicting liquid-phase properties from ab initio cluster data.