Molecule SMILES: CC(O)(COC=N)C=O
Rotational constants A, B, C (GHz): 3.23343, 0.85635, 0.79098
Dipole moment mu (Debye): 1.0599
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1477.157
Zero-point vibrational energy (Hartree): 0.143341
Internal energy at 0 K (Hartree): -476.222952
Internal energy at 298.15 K (Hartree): -476.212385
Enthalpy at 298.15 K (Hartree): -476.211441
Free energy at 298.15 K (Hartree): -476.260185
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -1699.9450988331
Atomization energy at 298.15 K (kcal/mol): -1709.311298167
Atomization enthalpy at 298.15 K (kcal/mol): -1719.38721018
Atomization free energy at 298.15 K (kcal/mol): -1579.919569876