Molecule SMILES: c1(nc(no1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.79862, 1.15223, 0.92941
Dipole moment mu (Debye): 6.5665
Isotropic polarizability alpha (Bohr^3): 56.81
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0961
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1121.4339
Zero-point vibrational energy (Hartree): 0.065607
Internal energy at 0 K (Hartree): -521.910118
Internal energy at 298.15 K (Hartree): -521.902755
Enthalpy at 298.15 K (Hartree): -521.901811
Free energy at 298.15 K (Hartree): -521.94306
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1058.511674123
Atomization energy at 298.15 K (kcal/mol): -1063.666660558
Atomization enthalpy at 298.15 K (kcal/mol): -1069.591600536
Atomization free energy at 298.15 K (kcal/mol): -981.6675494919