Molecule SMILES: O=COCC1COC1=O
Rotational constants A, B, C (GHz): 3.46807, 1.02528, 0.83068
Dipole moment mu (Debye): 5.837
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1299.8398
Zero-point vibrational energy (Hartree): 0.111613
Internal energy at 0 K (Hartree): -494.936755
Internal energy at 298.15 K (Hartree): -494.928298
Enthalpy at 298.15 K (Hartree): -494.927354
Free energy at 298.15 K (Hartree): -494.97138
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1532.9674639691
Atomization energy at 298.15 K (kcal/mol): -1540.9920490611
Atomization enthalpy at 298.15 K (kcal/mol): -1549.288973059
Atomization free energy at 298.15 K (kcal/mol): -1431.4139174451