Molecule SMILES: CC1=CC(=O)CC(O)C1
Rotational constants A, B, C (GHz): 1.78282, 1.67631, 0.89469
Dipole moment mu (Debye): 2.8454
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1285.485
Zero-point vibrational energy (Hartree): 0.158935
Internal energy at 0 K (Hartree): -423.073519
Internal energy at 298.15 K (Hartree): -423.06466
Enthalpy at 298.15 K (Hartree): -423.063716
Free energy at 298.15 K (Hartree): -423.106931
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1891.454570543
Atomization energy at 298.15 K (kcal/mol): -1902.782363011
Atomization enthalpy at 298.15 K (kcal/mol): -1913.451271029
Atomization free energy at 298.15 K (kcal/mol): -1762.909979402