Molecule SMILES: CC1CCC2=C1C=CO2
Rotational constants A, B, C (GHz): 2.91579, 1.56173, 1.07044
Dipole moment mu (Debye): 0.7776
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1132.7055
Zero-point vibrational energy (Hartree): 0.161823
Internal energy at 0 K (Hartree): -385.931491
Internal energy at 298.15 K (Hartree): -385.923846
Enthalpy at 298.15 K (Hartree): -385.922902
Free energy at 298.15 K (Hartree): -385.963621
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1939.0065750541
Atomization energy at 298.15 K (kcal/mol): -1951.0967909571
Atomization enthalpy at 298.15 K (kcal/mol): -1961.765698975
Atomization free energy at 298.15 K (kcal/mol): -1809.9135410471