Molecule SMILES: COC1CCCC=C1
Rotational constants A, B, C (GHz): 4.33836, 1.38367, 1.12404
Dipole moment mu (Debye): 1.0049
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1108.8999
Zero-point vibrational energy (Hartree): 0.178178
Internal energy at 0 K (Hartree): -349.012516
Internal energy at 298.15 K (Hartree): -349.004411
Enthalpy at 298.15 K (Hartree): -349.003466
Free energy at 298.15 K (Hartree): -349.045137
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1893.355922813
Atomization energy at 298.15 K (kcal/mol): -1906.045409811
Atomization enthalpy at 298.15 K (kcal/mol): -1917.307313834
Atomization free energy at 298.15 K (kcal/mol): -1760.327152358