Molecule SMILES: c1c([nH]nc1N(=O)=O)N
Rotational constants A, B, C (GHz): 4.72916, 1.08754, 0.88551
Dipole moment mu (Debye): 7.4915
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1196.3891
Zero-point vibrational energy (Hartree): 0.09063
Internal energy at 0 K (Hartree): -485.995567
Internal energy at 298.15 K (Hartree): -485.987912
Enthalpy at 298.15 K (Hartree): -485.986968
Free energy at 298.15 K (Hartree): -486.028238
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1248.464923513
Atomization energy at 298.15 K (kcal/mol): -1255.214410317
Atomization enthalpy at 298.15 K (kcal/mol): -1262.325342305
Atomization free energy at 298.15 K (kcal/mol): -1158.335805843