Molecule SMILES: C(=O)NC(=N)NC=O
Rotational constants A, B, C (GHz): 4.06699, 1.40821, 1.04602
Dipole moment mu (Debye): 5.3668
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1026.0102
Zero-point vibrational energy (Hartree): 0.095849
Internal energy at 0 K (Hartree): -431.970363
Internal energy at 298.15 K (Hartree): -431.962619
Enthalpy at 298.15 K (Hartree): -431.961675
Free energy at 298.15 K (Hartree): -432.003238
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1285.101408969
Atomization energy at 298.15 K (kcal/mol): -1291.795047472
Atomization enthalpy at 298.15 K (kcal/mol): -1298.906606969
Atomization free energy at 298.15 K (kcal/mol): -1197.850047573