Molecule SMILES: OC1CCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.59784, 1.69491, 1.42557
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1014.8457
Zero-point vibrational energy (Hartree): 0.186341
Internal energy at 0 K (Hartree): -387.110616
Internal energy at 298.15 K (Hartree): -387.1032
Enthalpy at 298.15 K (Hartree): -387.102256
Free energy at 298.15 K (Hartree): -387.141897
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -2051.066504765
Atomization energy at 298.15 K (kcal/mol): -2065.077525717
Atomization enthalpy at 298.15 K (kcal/mol): -2076.932425745
Atomization free energy at 298.15 K (kcal/mol): -1908.069753845