Molecule SMILES: c1c(nc(o1)N)N(=O)=O
Rotational constants A, B, C (GHz): 4.65603, 1.13127, 0.91073
Dipole moment mu (Debye): 6.1283
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1153.0702
Zero-point vibrational energy (Hartree): 0.078064
Internal energy at 0 K (Hartree): -505.888985
Internal energy at 298.15 K (Hartree): -505.881668
Enthalpy at 298.15 K (Hartree): -505.880723
Free energy at 298.15 K (Hartree): -505.92126
Heat capacity at 298.15 K (cal/mol K): 26.567
Atomization energy at 0 K (kcal/mol): -1193.85469777
Atomization energy at 298.15 K (kcal/mol): -1199.927729872
Atomization enthalpy at 298.15 K (kcal/mol): -1206.445038346
Atomization free energy at 298.15 K (kcal/mol): -1110.214650669