Molecule SMILES: c1nc(no1)N(=O)=O
Rotational constants A, B, C (GHz): 5.73016, 1.75214, 1.34184
Dipole moment mu (Debye): 4.1545
Isotropic polarizability alpha (Bohr^3): 47.46
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.1119
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 786.8821
Zero-point vibrational energy (Hartree): 0.048901
Internal energy at 0 K (Hartree): -466.548854
Internal energy at 298.15 K (Hartree): -466.543002
Enthalpy at 298.15 K (Hartree): -466.542058
Free energy at 298.15 K (Hartree): -466.580205
Heat capacity at 298.15 K (cal/mol K): 19.672
Atomization energy at 0 K (kcal/mol): -884.610104953
Atomization energy at 298.15 K (kcal/mol): -888.936151999
Atomization enthalpy at 298.15 K (kcal/mol): -893.675727476
Atomization free energy at 298.15 K (kcal/mol): -822.888319713