Molecule SMILES: CC(=O)c1ccccc1
Rotational constants A, B, C (GHz): 3.69637, 1.21581, 0.92011
Dipole moment mu (Debye): 2.903
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1232.2667
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -384.78501
Internal energy at 298.15 K (Hartree): -384.777229
Enthalpy at 298.15 K (Hartree): -384.776284
Free energy at 298.15 K (Hartree): -384.817607
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1847.431049139
Atomization energy at 298.15 K (kcal/mol): -1857.65881833
Atomization enthalpy at 298.15 K (kcal/mol): -1867.141106829
Atomization free energy at 298.15 K (kcal/mol): -1732.002023607