Molecule SMILES: O=CC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.6288, 0.9793, 0.88515
Dipole moment mu (Debye): 3.4426
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1323.112
Zero-point vibrational energy (Hartree): 0.159779
Internal energy at 0 K (Hartree): -385.883468
Internal energy at 298.15 K (Hartree): -385.875482
Enthalpy at 298.15 K (Hartree): -385.874538
Free energy at 298.15 K (Hartree): -385.916606
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1908.871710347
Atomization energy at 298.15 K (kcal/mol): -1920.7479456811
Atomization enthalpy at 298.15 K (kcal/mol): -1931.416853699
Atomization free energy at 298.15 K (kcal/mol): -1780.4112054121