Molecule SMILES: CC1C(C)=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.35788, 1.50667, 0.99135
Dipole moment mu (Debye): 2.8628
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1212.7144
Zero-point vibrational energy (Hartree): 0.157348
Internal energy at 0 K (Hartree): -423.062858
Internal energy at 298.15 K (Hartree): -423.053463
Enthalpy at 298.15 K (Hartree): -423.052518
Free energy at 298.15 K (Hartree): -423.096993
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1884.7646970941
Atomization energy at 298.15 K (kcal/mol): -1895.7561447381
Atomization enthalpy at 298.15 K (kcal/mol): -1906.4244252471
Atomization free energy at 298.15 K (kcal/mol): -1756.6737949601