Molecule SMILES: c1c(c([nH]n1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.80151, 1.68214, 1.05177
Dipole moment mu (Debye): 3.2711
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1024.9433
Zero-point vibrational energy (Hartree): 0.090917
Internal energy at 0 K (Hartree): -486.001177
Internal energy at 298.15 K (Hartree): -485.993786
Enthalpy at 298.15 K (Hartree): -485.992842
Free energy at 298.15 K (Hartree): -486.033074
Heat capacity at 298.15 K (cal/mol K): 27.645
Atomization energy at 0 K (kcal/mol): -1251.985249003
Atomization energy at 298.15 K (kcal/mol): -1258.900398183
Atomization enthalpy at 298.15 K (kcal/mol): -1266.011330171
Atomization free energy at 298.15 K (kcal/mol): -1161.370439367