Molecule SMILES: CNC(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.66579, 1.25881, 0.85968
Dipole moment mu (Debye): 3.3159
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1282.9135
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -471.271538
Internal energy at 298.15 K (Hartree): -471.262217
Enthalpy at 298.15 K (Hartree): -471.261272
Free energy at 298.15 K (Hartree): -471.306841
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1569.900761182
Atomization energy at 298.15 K (kcal/mol): -1578.2711037331
Atomization enthalpy at 298.15 K (kcal/mol): -1587.160396227
Atomization free energy at 298.15 K (kcal/mol): -1461.674911461