Molecule SMILES: CC1C(=O)C(O)C1(C)C
Rotational constants A, B, C (GHz): 1.81144, 1.7756, 1.16463
Dipole moment mu (Debye): 2.3558
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1167.1273
Zero-point vibrational energy (Hartree): 0.179198
Internal energy at 0 K (Hartree): -424.242973
Internal energy at 298.15 K (Hartree): -424.232609
Enthalpy at 298.15 K (Hartree): -424.231665
Free energy at 298.15 K (Hartree): -424.277579
Heat capacity at 298.15 K (cal/mol K): 38.281
Atomization energy at 0 K (kcal/mol): -1997.4458607151
Atomization energy at 298.15 K (kcal/mol): -2009.606357626
Atomization enthalpy at 298.15 K (kcal/mol): -2021.461257654
Atomization free energy at 298.15 K (kcal/mol): -1856.279553548