Molecule SMILES: OC1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.32154, 2.21837, 2.02656
Dipole moment mu (Debye): 1.5691
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 770.7802
Zero-point vibrational energy (Hartree): 0.157149
Internal energy at 0 K (Hartree): -347.811109
Internal energy at 298.15 K (Hartree): -347.804791
Enthalpy at 298.15 K (Hartree): -347.803847
Free energy at 298.15 K (Hartree): -347.841112
Heat capacity at 298.15 K (cal/mol K): 26.631
Atomization energy at 0 K (kcal/mol): -1767.313837564
Atomization energy at 298.15 K (kcal/mol): -1779.347577657
Atomization enthalpy at 298.15 K (kcal/mol): -1789.424117179
Atomization free energy at 298.15 K (kcal/mol): -1646.013210319