Molecule SMILES: c1c(nc([nH]1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.44541, 1.14961, 0.91432
Dipole moment mu (Debye): 5.8751
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1364
Electronic spatial extent r2 (Bohr^2): 1166.1292
Zero-point vibrational energy (Hartree): 0.090639
Internal energy at 0 K (Hartree): -486.016956
Internal energy at 298.15 K (Hartree): -486.009494
Enthalpy at 298.15 K (Hartree): -486.008549
Free energy at 298.15 K (Hartree): -486.049145
Heat capacity at 298.15 K (cal/mol K): 27.629
Atomization energy at 0 K (kcal/mol): -1261.886713514
Atomization energy at 298.15 K (kcal/mol): -1268.757309555
Atomization enthalpy at 298.15 K (kcal/mol): -1275.8676140341
Atomization free energy at 298.15 K (kcal/mol): -1171.455136506