Molecule SMILES: CC1OC2=C(O1)C=CO2
Rotational constants A, B, C (GHz): 4.71493, 1.33849, 1.08219
Dipole moment mu (Debye): 0.8798
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1069.1573
Zero-point vibrational energy (Hartree): 0.112849
Internal energy at 0 K (Hartree): -457.756389
Internal energy at 298.15 K (Hartree): -457.749064
Enthalpy at 298.15 K (Hartree): -457.748119
Free energy at 298.15 K (Hartree): -457.788301
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1556.4620284381
Atomization energy at 298.15 K (kcal/mol): -1565.197581227
Atomization enthalpy at 298.15 K (kcal/mol): -1573.493877716
Atomization free energy at 298.15 K (kcal/mol): -1453.462073669