Molecule SMILES: CC(=O)N(C=NC)C=O
Rotational constants A, B, C (GHz): 2.64853, 1.11503, 0.79229
Dipole moment mu (Debye): 1.3621
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1415.0859
Zero-point vibrational energy (Hartree): 0.133252
Internal energy at 0 K (Hartree): -455.198084
Internal energy at 298.15 K (Hartree): -455.188225
Enthalpy at 298.15 K (Hartree): -455.187281
Free energy at 298.15 K (Hartree): -455.233679
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1672.41188644
Atomization energy at 298.15 K (kcal/mol): -1681.333809402
Atomization enthalpy at 298.15 K (kcal/mol): -1690.81672541
Atomization free energy at 298.15 K (kcal/mol): -1557.99189538