Molecule SMILES: O=CC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.96646, 1.00746, 0.92651
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1302.7022
Zero-point vibrational energy (Hartree): 0.159082
Internal energy at 0 K (Hartree): -385.89838
Internal energy at 298.15 K (Hartree): -385.890008
Enthalpy at 298.15 K (Hartree): -385.889064
Free energy at 298.15 K (Hartree): -385.932479
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1918.229124555
Atomization energy at 298.15 K (kcal/mol): -1929.8631414151
Atomization enthalpy at 298.15 K (kcal/mol): -1940.532049433
Atomization free energy at 298.15 K (kcal/mol): -1790.371655769