Molecule SMILES: CC1=CC2C(O)C2(C)C1
Rotational constants A, B, C (GHz): 2.47532, 1.41505, 1.18746
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1176.1277
Zero-point vibrational energy (Hartree): 0.181698
Internal energy at 0 K (Hartree): -387.097583
Internal energy at 298.15 K (Hartree): -387.088477
Enthalpy at 298.15 K (Hartree): -387.087532
Free energy at 298.15 K (Hartree): -387.130644
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -2042.888179968
Atomization energy at 298.15 K (kcal/mol): -2055.8387107101
Atomization enthalpy at 298.15 K (kcal/mol): -2067.692983229
Atomization free energy at 298.15 K (kcal/mol): -1901.0083950681