Molecule SMILES: CC1OCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.74212, 1.79109, 1.51017
Dipole moment mu (Debye): 0.8173
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 960.3013
Zero-point vibrational energy (Hartree): 0.161136
Internal energy at 0 K (Hartree): -423.026372
Internal energy at 298.15 K (Hartree): -423.019092
Enthalpy at 298.15 K (Hartree): -423.018148
Free energy at 298.15 K (Hartree): -423.057641
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1861.86940372
Atomization energy at 298.15 K (kcal/mol): -1874.188032899
Atomization enthalpy at 298.15 K (kcal/mol): -1884.856940917
Atomization free energy at 298.15 K (kcal/mol): -1731.9800607921