Molecule SMILES: CC1CC2(O)CC2C=C1
Rotational constants A, B, C (GHz): 2.70713, 1.39605, 1.08008
Dipole moment mu (Debye): 1.2877
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1195.7035
Zero-point vibrational energy (Hartree): 0.183047
Internal energy at 0 K (Hartree): -387.092471
Internal energy at 298.15 K (Hartree): -387.08392
Enthalpy at 298.15 K (Hartree): -387.082975
Free energy at 298.15 K (Hartree): -387.125133
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -2039.68035396
Atomization energy at 298.15 K (kcal/mol): -2052.979152197
Atomization enthalpy at 298.15 K (kcal/mol): -2064.833424716
Atomization free energy at 298.15 K (kcal/mol): -1897.5501929691