Molecule SMILES: CC1C2CC2(O)C=C1C
Rotational constants A, B, C (GHz): 2.67091, 1.41315, 1.05388
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1208.3705
Zero-point vibrational energy (Hartree): 0.181794
Internal energy at 0 K (Hartree): -387.094866
Internal energy at 298.15 K (Hartree): -387.085849
Enthalpy at 298.15 K (Hartree): -387.084904
Free energy at 298.15 K (Hartree): -387.127808
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -2041.1832380151
Atomization energy at 298.15 K (kcal/mol): -2054.1896170581
Atomization enthalpy at 298.15 K (kcal/mol): -2066.043889577
Atomization free energy at 298.15 K (kcal/mol): -1899.2287795441