Molecule SMILES: CC(=O)COC(=N)C=O
Rotational constants A, B, C (GHz): 4.87487, 0.72243, 0.63416
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1675.6268
Zero-point vibrational energy (Hartree): 0.120233
Internal energy at 0 K (Hartree): -475.046271
Internal energy at 298.15 K (Hartree): -475.036317
Enthalpy at 298.15 K (Hartree): -475.035373
Free energy at 298.15 K (Hartree): -475.083813
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1589.4188011181
Atomization energy at 298.15 K (kcal/mol): -1597.392557981
Atomization enthalpy at 298.15 K (kcal/mol): -1606.2824779841
Atomization free energy at 298.15 K (kcal/mol): -1482.958134214