Molecule SMILES: c1c(n[nH]c1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.77339, 1.08872, 0.88741
Dipole moment mu (Debye): 3.5584
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1192.9313
Zero-point vibrational energy (Hartree): 0.090714
Internal energy at 0 K (Hartree): -485.999857
Internal energy at 298.15 K (Hartree): -485.992351
Enthalpy at 298.15 K (Hartree): -485.991406
Free energy at 298.15 K (Hartree): -486.032098
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1251.156937123
Atomization energy at 298.15 K (kcal/mol): -1257.999922768
Atomization enthalpy at 298.15 K (kcal/mol): -1265.110227247
Atomization free energy at 298.15 K (kcal/mol): -1160.757990583