Molecule SMILES: CC1OC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.31323, 1.85048, 1.61154
Dipole moment mu (Debye): 1.6095
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 987.1272
Zero-point vibrational energy (Hartree): 0.185577
Internal energy at 0 K (Hartree): -387.113398
Internal energy at 298.15 K (Hartree): -387.105895
Enthalpy at 298.15 K (Hartree): -387.104951
Free energy at 298.15 K (Hartree): -387.144958
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -2052.8122348031
Atomization energy at 298.15 K (kcal/mol): -2066.768662472
Atomization enthalpy at 298.15 K (kcal/mol): -2078.6235625
Atomization free energy at 298.15 K (kcal/mol): -1909.990558894