Molecule SMILES: CC1C2CC(O)C1C=C2
Rotational constants A, B, C (GHz): 2.35534, 1.77353, 1.47988
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1013.3214
Zero-point vibrational energy (Hartree): 0.184834
Internal energy at 0 K (Hartree): -387.097419
Internal energy at 298.15 K (Hartree): -387.089536
Enthalpy at 298.15 K (Hartree): -387.088592
Free energy at 298.15 K (Hartree): -387.129068
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -2042.7852684921
Atomization energy at 298.15 K (kcal/mol): -2056.5032427411
Atomization enthalpy at 298.15 K (kcal/mol): -2068.358142769
Atomization free energy at 298.15 K (kcal/mol): -1900.0194408841