Molecule SMILES: OC12CC1C1CCC1=C2
Rotational constants A, B, C (GHz): 3.83796, 1.35865, 1.17991
Dipole moment mu (Debye): 1.6038
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1083.2282
Zero-point vibrational energy (Hartree): 0.16027
Internal energy at 0 K (Hartree): -385.851884
Internal energy at 298.15 K (Hartree): -385.844341
Enthalpy at 298.15 K (Hartree): -385.843396
Free energy at 298.15 K (Hartree): -385.883388
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1889.052466091
Atomization energy at 298.15 K (kcal/mol): -1901.206687912
Atomization enthalpy at 298.15 K (kcal/mol): -1911.874968421
Atomization free energy at 298.15 K (kcal/mol): -1759.56661145