Molecule SMILES: CC(=O)c1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 3.99024, 1.10993, 0.87303
Dipole moment mu (Debye): 1.0961
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1248.3083
Zero-point vibrational energy (Hartree): 0.112935
Internal energy at 0 K (Hartree): -454.016784
Internal energy at 298.15 K (Hartree): -454.008465
Enthalpy at 298.15 K (Hartree): -454.007521
Free energy at 298.15 K (Hartree): -454.050285
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1558.987124654
Atomization energy at 298.15 K (kcal/mol): -1567.098305988
Atomization enthalpy at 298.15 K (kcal/mol): -1575.395229986
Atomization free energy at 298.15 K (kcal/mol): -1456.62409152