Molecule SMILES: CC1=CC(O)C(=O)CC1
Rotational constants A, B, C (GHz): 2.63048, 1.35728, 0.97707
Dipole moment mu (Debye): 3.3408
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1230.2017
Zero-point vibrational energy (Hartree): 0.159022
Internal energy at 0 K (Hartree): -423.066927
Internal energy at 298.15 K (Hartree): -423.058179
Enthalpy at 298.15 K (Hartree): -423.057235
Free energy at 298.15 K (Hartree): -423.100309
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1887.3180312151
Atomization energy at 298.15 K (kcal/mol): -1898.715477182
Atomization enthalpy at 298.15 K (kcal/mol): -1909.3843852
Atomization free energy at 298.15 K (kcal/mol): -1758.754614804