Molecule SMILES: c1nc2c(o1)nno2
Rotational constants A, B, C (GHz): 5.62552, 2.38719, 1.67599
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 652.5138
Zero-point vibrational energy (Hartree): 0.050156
Internal energy at 0 K (Hartree): -429.475671
Internal energy at 298.15 K (Hartree): -429.470512
Enthalpy at 298.15 K (Hartree): -429.469568
Free energy at 298.15 K (Hartree): -429.504921
Heat capacity at 298.15 K (cal/mol K): 18.818
Atomization energy at 0 K (kcal/mol): -975.362966569
Atomization energy at 298.15 K (kcal/mol): -980.124504861
Atomization enthalpy at 298.15 K (kcal/mol): -984.864080338
Atomization free energy at 298.15 K (kcal/mol): -912.578808592