Molecule SMILES: CC1C=CC(C=O)C1O
Rotational constants A, B, C (GHz): 3.04282, 1.32448, 1.02195
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1183.798
Zero-point vibrational energy (Hartree): 0.15836
Internal energy at 0 K (Hartree): -423.045588
Internal energy at 298.15 K (Hartree): -423.03687
Enthalpy at 298.15 K (Hartree): -423.035925
Free energy at 298.15 K (Hartree): -423.07895
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1873.9276166641
Atomization energy at 298.15 K (kcal/mol): -1885.3438879011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.0121684101
Atomization free energy at 298.15 K (kcal/mol): -1745.3516500731