Molecule SMILES: COC1C=CCCC1C
Rotational constants A, B, C (GHz): 2.07124, 1.54599, 1.03291
Dipole moment mu (Debye): 0.9034
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1271.8208
Zero-point vibrational energy (Hartree): 0.206222
Internal energy at 0 K (Hartree): -388.302711
Internal energy at 298.15 K (Hartree): -388.293217
Enthalpy at 298.15 K (Hartree): -388.292273
Free energy at 298.15 K (Hartree): -388.336924
Heat capacity at 298.15 K (cal/mol K): 35.995
Atomization energy at 0 K (kcal/mol): -2171.265226206
Atomization energy at 298.15 K (kcal/mol): -2185.7493889441
Atomization enthalpy at 298.15 K (kcal/mol): -2198.790280982
Atomization free energy at 298.15 K (kcal/mol): -2016.737369902