Molecule SMILES: CC(CO)N(C=N)C=O
Rotational constants A, B, C (GHz): 1.83069, 1.367, 1.092
Dipole moment mu (Debye): 1.5147
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1234.474
Zero-point vibrational energy (Hartree): 0.158364
Internal energy at 0 K (Hartree): -456.367178
Internal energy at 298.15 K (Hartree): -456.357103
Enthalpy at 298.15 K (Hartree): -456.356159
Free energy at 298.15 K (Hartree): -456.402671
Heat capacity at 298.15 K (cal/mol K): 35.662
Atomization energy at 0 K (kcal/mol): -1778.1772733721
Atomization energy at 298.15 K (kcal/mol): -1788.740759878
Atomization enthalpy at 298.15 K (kcal/mol): -1799.409667896
Atomization free energy at 298.15 K (kcal/mol): -1650.322314622