Molecule SMILES: OC12CC1C1CC1C=C2
Rotational constants A, B, C (GHz): 3.10144, 1.57283, 1.25988
Dipole moment mu (Debye): 1.1153
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1034.9712
Zero-point vibrational energy (Hartree): 0.160756
Internal energy at 0 K (Hartree): -385.872399
Internal energy at 298.15 K (Hartree): -385.864867
Enthalpy at 298.15 K (Hartree): -385.863923
Free energy at 298.15 K (Hartree): -385.903834
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1901.925813226
Atomization energy at 298.15 K (kcal/mol): -1914.086937646
Atomization enthalpy at 298.15 K (kcal/mol): -1924.755845664
Atomization free energy at 298.15 K (kcal/mol): -1772.396660464