Molecule SMILES: O=COCC1OCC1=O
Rotational constants A, B, C (GHz): 4.33968, 0.85721, 0.74949
Dipole moment mu (Debye): 3.2713
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1416.8803
Zero-point vibrational energy (Hartree): 0.109978
Internal energy at 0 K (Hartree): -494.905141
Internal energy at 298.15 K (Hartree): -494.89644
Enthalpy at 298.15 K (Hartree): -494.895496
Free energy at 298.15 K (Hartree): -494.940171
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1513.1293944431
Atomization energy at 298.15 K (kcal/mol): -1521.000867339
Atomization enthalpy at 298.15 K (kcal/mol): -1529.297791337
Atomization free energy at 298.15 K (kcal/mol): -1411.829989064