Molecule SMILES: CC(=O)c1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.02389, 1.07405, 0.85226
Dipole moment mu (Debye): 3.6841
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1293.4988
Zero-point vibrational energy (Hartree): 0.124125
Internal energy at 0 K (Hartree): -437.955184
Internal energy at 298.15 K (Hartree): -437.946494
Enthalpy at 298.15 K (Hartree): -437.94555
Free energy at 298.15 K (Hartree): -437.989287
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1668.9367415981
Atomization energy at 298.15 K (kcal/mol): -1677.7042973461
Atomization enthalpy at 298.15 K (kcal/mol): -1686.594217349
Atomization free energy at 298.15 K (kcal/mol): -1560.5740949151