Molecule SMILES: CC1OC2CCC1C=C2
Rotational constants A, B, C (GHz): 2.52943, 1.68581, 1.6708
Dipole moment mu (Debye): 1.3667
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 986.7979
Zero-point vibrational energy (Hartree): 0.185643
Internal energy at 0 K (Hartree): -387.109044
Internal energy at 298.15 K (Hartree): -387.101525
Enthalpy at 298.15 K (Hartree): -387.10058
Free energy at 298.15 K (Hartree): -387.140541
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -2050.080060617
Atomization energy at 298.15 K (kcal/mol): -2064.026448142
Atomization enthalpy at 298.15 K (kcal/mol): -2075.880720661
Atomization free energy at 298.15 K (kcal/mol): -1907.218851641