Molecule SMILES: COCC1OC1C=O
Rotational constants A, B, C (GHz): 4.81292, 0.96632, 0.857
Dipole moment mu (Debye): 2.5076
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1310.8811
Zero-point vibrational energy (Hartree): 0.127245
Internal energy at 0 K (Hartree): -420.842302
Internal energy at 298.15 K (Hartree): -420.833562
Enthalpy at 298.15 K (Hartree): -420.832618
Free energy at 298.15 K (Hartree): -420.876713
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1513.8786401891
Atomization energy at 298.15 K (kcal/mol): -1522.614192978
Atomization enthalpy at 298.15 K (kcal/mol): -1531.5047404901
Atomization free energy at 298.15 K (kcal/mol): -1408.2029870441