Molecule SMILES: OC1CC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.49525, 1.65397, 1.63391
Dipole moment mu (Debye): 1.3024
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 987.1831
Zero-point vibrational energy (Hartree): 0.186609
Internal energy at 0 K (Hartree): -387.112457
Internal energy at 298.15 K (Hartree): -387.104962
Enthalpy at 298.15 K (Hartree): -387.104018
Free energy at 298.15 K (Hartree): -387.143989
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -2052.2217488341
Atomization energy at 298.15 K (kcal/mol): -2066.183196575
Atomization enthalpy at 298.15 K (kcal/mol): -2078.038096603
Atomization free energy at 298.15 K (kcal/mol): -1909.382502673