Molecule SMILES: c1c(c(n[nH]1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.89782, 1.61838, 1.03926
Dipole moment mu (Debye): 4.0562
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1033.4085
Zero-point vibrational energy (Hartree): 0.091239
Internal energy at 0 K (Hartree): -486.007985
Internal energy at 298.15 K (Hartree): -486.000675
Enthalpy at 298.15 K (Hartree): -485.99973
Free energy at 298.15 K (Hartree): -486.039867
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1256.257330275
Atomization energy at 298.15 K (kcal/mol): -1263.223307684
Atomization enthalpy at 298.15 K (kcal/mol): -1270.333612163
Atomization free energy at 298.15 K (kcal/mol): -1165.633108004