Molecule SMILES: CC1=CCC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.775, 1.30794, 0.9422
Dipole moment mu (Debye): 2.9401
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1250.1989
Zero-point vibrational energy (Hartree): 0.158846
Internal energy at 0 K (Hartree): -423.070158
Internal energy at 298.15 K (Hartree): -423.061443
Enthalpy at 298.15 K (Hartree): -423.060499
Free energy at 298.15 K (Hartree): -423.103498
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1889.3455127941
Atomization energy at 298.15 K (kcal/mol): -1900.7636665581
Atomization enthalpy at 298.15 K (kcal/mol): -1911.432574576
Atomization free energy at 298.15 K (kcal/mol): -1760.7557410051