Molecule SMILES: OC1C2C3CC4C1C2C34
Rotational constants A, B, C (GHz): 2.87574, 1.93561, 1.72946
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 880.3789
Zero-point vibrational energy (Hartree): 0.161893
Internal energy at 0 K (Hartree): -385.815389
Internal energy at 298.15 K (Hartree): -385.808752
Enthalpy at 298.15 K (Hartree): -385.807808
Free energy at 298.15 K (Hartree): -385.846228
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1866.151525136
Atomization energy at 298.15 K (kcal/mol): -1878.8742701111
Atomization enthalpy at 298.15 K (kcal/mol): -1889.543178129
Atomization free energy at 298.15 K (kcal/mol): -1736.2483770101