Molecule SMILES: O=C1OCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.54322, 1.87614, 1.2956
Dipole moment mu (Debye): 5.6546
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 929.6771
Zero-point vibrational energy (Hartree): 0.089043
Internal energy at 0 K (Hartree): -493.713682
Internal energy at 298.15 K (Hartree): -493.706571
Enthalpy at 298.15 K (Hartree): -493.705627
Free energy at 298.15 K (Hartree): -493.745693
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1393.3297687261
Atomization energy at 298.15 K (kcal/mol): -1400.4218754441
Atomization enthalpy at 298.15 K (kcal/mol): -1407.5328074321
Atomization free energy at 298.15 K (kcal/mol): -1303.506875448