Molecule SMILES: CC12CCC=C1CCO2
Rotational constants A, B, C (GHz): 2.54768, 1.68428, 1.35739
Dipole moment mu (Debye): 1.3783
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1057.4501
Zero-point vibrational energy (Hartree): 0.18408
Internal energy at 0 K (Hartree): -387.112391
Internal energy at 298.15 K (Hartree): -387.104256
Enthalpy at 298.15 K (Hartree): -387.103312
Free energy at 298.15 K (Hartree): -387.144808
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -2052.1803332401
Atomization energy at 298.15 K (kcal/mol): -2065.7401752211
Atomization enthalpy at 298.15 K (kcal/mol): -2077.595075249
Atomization free energy at 298.15 K (kcal/mol): -1909.8964325441