Molecule SMILES: OC12CCC=C1C1CC21
Rotational constants A, B, C (GHz): 3.1045, 1.66288, 1.34053
Dipole moment mu (Debye): 1.0299
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1004.2911
Zero-point vibrational energy (Hartree): 0.160298
Internal energy at 0 K (Hartree): -385.848656
Internal energy at 298.15 K (Hartree): -385.841102
Enthalpy at 298.15 K (Hartree): -385.840157
Free energy at 298.15 K (Hartree): -385.880104
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1887.0268670391
Atomization energy at 298.15 K (kcal/mol): -1899.174186261
Atomization enthalpy at 298.15 K (kcal/mol): -1909.84246677
Atomization free energy at 298.15 K (kcal/mol): -1757.505871894