Molecule SMILES: CC1OCC=C1
Rotational constants A, B, C (GHz): 6.77781, 3.51016, 2.61055
Dipole moment mu (Debye): 1.4505
Isotropic polarizability alpha (Bohr^3): 55
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 531.8706
Zero-point vibrational energy (Hartree): 0.120101
Internal energy at 0 K (Hartree): -270.437636
Internal energy at 298.15 K (Hartree): -270.4318
Enthalpy at 298.15 K (Hartree): -270.430856
Free energy at 298.15 K (Hartree): -270.466917
Heat capacity at 298.15 K (cal/mol K): 21.19
Atomization energy at 0 K (kcal/mol): -1340.994890617
Atomization energy at 298.15 K (kcal/mol): -1349.775624054
Atomization enthalpy at 298.15 K (kcal/mol): -1357.481434574
Atomization free energy at 298.15 K (kcal/mol): -1250.866400456