Molecule SMILES: OC1CC=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.42893, 1.59034, 1.12748
Dipole moment mu (Debye): 1.8593
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1077.8223
Zero-point vibrational energy (Hartree): 0.136438
Internal energy at 0 K (Hartree): -458.990562
Internal energy at 298.15 K (Hartree): -458.982285
Enthalpy at 298.15 K (Hartree): -458.981341
Free energy at 298.15 K (Hartree): -459.023405
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1703.0650735811
Atomization energy at 298.15 K (kcal/mol): -1712.9803432901
Atomization enthalpy at 298.15 K (kcal/mol): -1722.463259298
Atomization free energy at 298.15 K (kcal/mol): -1587.2783679191