Molecule SMILES: C(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 8.57841, 1.50903, 1.28329
Dipole moment mu (Debye): 4.8725
Isotropic polarizability alpha (Bohr^3): 51.51
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 835.7589
Zero-point vibrational energy (Hartree): 0.077378
Internal energy at 0 K (Hartree): -376.595314
Internal energy at 298.15 K (Hartree): -376.588335
Enthalpy at 298.15 K (Hartree): -376.58739
Free energy at 298.15 K (Hartree): -376.627013
Heat capacity at 298.15 K (cal/mol K): 23.163
Atomization energy at 0 K (kcal/mol): -1102.549628234
Atomization energy at 298.15 K (kcal/mol): -1107.946205634
Atomization enthalpy at 298.15 K (kcal/mol): -1113.871773121
Atomization free energy at 298.15 K (kcal/mol): -1030.681022464