Molecule SMILES: COC12C=CCC1C2C
Rotational constants A, B, C (GHz): 2.47062, 1.46471, 1.22166
Dipole moment mu (Debye): 1.0448
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1151.6335
Zero-point vibrational energy (Hartree): 0.181976
Internal energy at 0 K (Hartree): -387.077519
Internal energy at 298.15 K (Hartree): -387.068555
Enthalpy at 298.15 K (Hartree): -387.067611
Free energy at 298.15 K (Hartree): -387.110787
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -2030.297839392
Atomization energy at 298.15 K (kcal/mol): -2043.337476412
Atomization enthalpy at 298.15 K (kcal/mol): -2055.19237644
Atomization free energy at 298.15 K (kcal/mol): -1888.547948855