Molecule SMILES: NC1=NOC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.26962, 1.48989, 1.02417
Dipole moment mu (Debye): 2.1096
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1057.8027
Zero-point vibrational energy (Hartree): 0.090253
Internal energy at 0 K (Hartree): -486.079788
Internal energy at 298.15 K (Hartree): -486.072106
Enthalpy at 298.15 K (Hartree): -486.071162
Free energy at 298.15 K (Hartree): -486.112098
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1301.314359002
Atomization energy at 298.15 K (kcal/mol): -1308.046903063
Atomization enthalpy at 298.15 K (kcal/mol): -1315.157835051
Atomization free energy at 298.15 K (kcal/mol): -1210.958710583