Molecule SMILES: c1c(c(n[nH]1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.81111, 1.67844, 1.05206
Dipole moment mu (Debye): 6.3907
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 1026.7808
Zero-point vibrational energy (Hartree): 0.091128
Internal energy at 0 K (Hartree): -485.996072
Internal energy at 298.15 K (Hartree): -485.988779
Enthalpy at 298.15 K (Hartree): -485.987835
Free energy at 298.15 K (Hartree): -486.028031
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1248.781815558
Atomization energy at 298.15 K (kcal/mol): -1255.75846062
Atomization enthalpy at 298.15 K (kcal/mol): -1262.869392608
Atomization free energy at 298.15 K (kcal/mol): -1158.20591148