Molecule SMILES: CC(COC=O)C=O
Rotational constants A, B, C (GHz): 4.36714, 0.97924, 0.84602
Dipole moment mu (Debye): 2.8073
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1295.7672
Zero-point vibrational energy (Hartree): 0.127318
Internal energy at 0 K (Hartree): -420.90871
Internal energy at 298.15 K (Hartree): -420.899631
Enthalpy at 298.15 K (Hartree): -420.898687
Free energy at 298.15 K (Hartree): -420.943953
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1555.550257861
Atomization energy at 298.15 K (kcal/mol): -1564.073085099
Atomization enthalpy at 298.15 K (kcal/mol): -1572.963632611
Atomization free energy at 298.15 K (kcal/mol): -1450.396692204