Molecule SMILES: c1c(nc([nH]1)N)N(=O)=O
Rotational constants A, B, C (GHz): 4.47396, 1.13065, 0.90395
Dipole moment mu (Debye): 7.7872
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1175.3258
Zero-point vibrational energy (Hartree): 0.090831
Internal energy at 0 K (Hartree): -486.02109
Internal energy at 298.15 K (Hartree): -486.013578
Enthalpy at 298.15 K (Hartree): -486.012634
Free energy at 298.15 K (Hartree): -486.053462
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1264.48083572
Atomization energy at 298.15 K (kcal/mol): -1271.320056311
Atomization enthalpy at 298.15 K (kcal/mol): -1278.430988299
Atomization free energy at 298.15 K (kcal/mol): -1174.164092859