Molecule SMILES: CC(CO)NC(=N)C=O
Rotational constants A, B, C (GHz): 3.22535, 0.83984, 0.73372
Dipole moment mu (Debye): 4.6363
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1551.7623
Zero-point vibrational energy (Hartree): 0.157338
Internal energy at 0 K (Hartree): -456.352976
Internal energy at 298.15 K (Hartree): -456.342642
Enthalpy at 298.15 K (Hartree): -456.341698
Free energy at 298.15 K (Hartree): -456.388847
Heat capacity at 298.15 K (cal/mol K): 36.52
Atomization energy at 0 K (kcal/mol): -1769.2653905541
Atomization energy at 298.15 K (kcal/mol): -1779.666352229
Atomization enthalpy at 298.15 K (kcal/mol): -1790.335260247
Atomization free energy at 298.15 K (kcal/mol): -1641.647630206