Molecule SMILES: CC1C=CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.30849, 1.66998, 1.23172
Dipole moment mu (Debye): 3.0088
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1080.9776
Zero-point vibrational energy (Hartree): 0.15806
Internal energy at 0 K (Hartree): -423.067086
Internal energy at 298.15 K (Hartree): -423.058112
Enthalpy at 298.15 K (Hartree): -423.057168
Free energy at 298.15 K (Hartree): -423.100344
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1887.4178051461
Atomization energy at 298.15 K (kcal/mol): -1898.6734340791
Atomization enthalpy at 298.15 K (kcal/mol): -1909.342342097
Atomization free energy at 298.15 K (kcal/mol): -1758.7765776191