Molecule SMILES: CC1OC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.38529, 1.90854, 1.65112
Dipole moment mu (Debye): 1.8422
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 940.282
Zero-point vibrational energy (Hartree): 0.161571
Internal energy at 0 K (Hartree): -423.040488
Internal energy at 298.15 K (Hartree): -423.033226
Enthalpy at 298.15 K (Hartree): -423.032282
Free energy at 298.15 K (Hartree): -423.071886
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1870.727320764
Atomization energy at 298.15 K (kcal/mol): -1883.057245105
Atomization enthalpy at 298.15 K (kcal/mol): -1893.726153123
Atomization free energy at 298.15 K (kcal/mol): -1740.918926497