Molecule SMILES: OC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 5.01199, 1.57733, 1.3438
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 908.5793
Zero-point vibrational energy (Hartree): 0.131161
Internal energy at 0 K (Hartree): -383.695797
Internal energy at 298.15 K (Hartree): -383.688886
Enthalpy at 298.15 K (Hartree): -383.687942
Free energy at 298.15 K (Hartree): -383.726817
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1558.6212869071
Atomization energy at 298.15 K (kcal/mol): -1568.505181166
Atomization enthalpy at 298.15 K (kcal/mol): -1577.395728678
Atomization free energy at 298.15 K (kcal/mol): -1451.073774415