Molecule SMILES: ON=C1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.47796, 1.32721, 1.24579
Dipole moment mu (Debye): 0.9137
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1060.3036
Zero-point vibrational energy (Hartree): 0.149918
Internal energy at 0 K (Hartree): -401.918274
Internal energy at 298.15 K (Hartree): -401.91113
Enthalpy at 298.15 K (Hartree): -401.910186
Free energy at 298.15 K (Hartree): -401.949655
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1782.108617257
Atomization energy at 298.15 K (kcal/mol): -1793.6240349161
Atomization enthalpy at 298.15 K (kcal/mol): -1803.699946929
Atomization free energy at 298.15 K (kcal/mol): -1658.922952976