Molecule SMILES: OC1CCC(=C1)C1CC1
Rotational constants A, B, C (GHz): 4.21841, 0.89638, 0.81774
Dipole moment mu (Debye): 2.2042
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1463.6609
Zero-point vibrational energy (Hartree): 0.183551
Internal energy at 0 K (Hartree): -387.091743
Internal energy at 298.15 K (Hartree): -387.082978
Enthalpy at 298.15 K (Hartree): -387.082034
Free energy at 298.15 K (Hartree): -387.125628
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -2039.2235274081
Atomization energy at 298.15 K (kcal/mol): -2052.3880387191
Atomization enthalpy at 298.15 K (kcal/mol): -2064.242938747
Atomization free energy at 298.15 K (kcal/mol): -1897.8608099241