Molecule SMILES: CC(O)CN=CNC=O
Rotational constants A, B, C (GHz): 3.59604, 0.72768, 0.631
Dipole moment mu (Debye): 3.0682
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1757.2656
Zero-point vibrational energy (Hartree): 0.157371
Internal energy at 0 K (Hartree): -456.370046
Internal energy at 298.15 K (Hartree): -456.35978
Enthalpy at 298.15 K (Hartree): -456.358836
Free energy at 298.15 K (Hartree): -456.406181
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -1779.976969184
Atomization energy at 298.15 K (kcal/mol): -1790.420601471
Atomization enthalpy at 298.15 K (kcal/mol): -1801.089509489
Atomization free energy at 298.15 K (kcal/mol): -1652.524871212