Molecule SMILES: CC1=CC2(O)CCC2C1
Rotational constants A, B, C (GHz): 2.70605, 1.38252, 1.16564
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1171.4997
Zero-point vibrational energy (Hartree): 0.182836
Internal energy at 0 K (Hartree): -387.104661
Internal energy at 298.15 K (Hartree): -387.096089
Enthalpy at 298.15 K (Hartree): -387.095144
Free energy at 298.15 K (Hartree): -387.137373
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -2047.3296886701
Atomization energy at 298.15 K (kcal/mol): -2060.6153092181
Atomization enthalpy at 298.15 K (kcal/mol): -2072.469581737
Atomization free energy at 298.15 K (kcal/mol): -1905.2309031291