Molecule SMILES: CC(=O)NC(=NC)C=O
Rotational constants A, B, C (GHz): 3.16984, 1.0416, 0.80587
Dipole moment mu (Debye): 4.0982
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1406.9905
Zero-point vibrational energy (Hartree): 0.132785
Internal energy at 0 K (Hartree): -455.184349
Internal energy at 298.15 K (Hartree): -455.174161
Enthalpy at 298.15 K (Hartree): -455.173217
Free energy at 298.15 K (Hartree): -455.220985
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1663.793050325
Atomization energy at 298.15 K (kcal/mol): -1672.5085228261
Atomization enthalpy at 298.15 K (kcal/mol): -1681.991438834
Atomization free energy at 298.15 K (kcal/mol): -1550.026296134