Molecule SMILES: CC1OC2CCCC2=C1
Rotational constants A, B, C (GHz): 3.61133, 1.23916, 1.04722
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1224.9105
Zero-point vibrational energy (Hartree): 0.184272
Internal energy at 0 K (Hartree): -387.112984
Internal energy at 298.15 K (Hartree): -387.104817
Enthalpy at 298.15 K (Hartree): -387.103873
Free energy at 298.15 K (Hartree): -387.145832
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -2052.552446077
Atomization energy at 298.15 K (kcal/mol): -2066.0922077701
Atomization enthalpy at 298.15 K (kcal/mol): -2077.947107798
Atomization free energy at 298.15 K (kcal/mol): -1910.53900176