Molecule SMILES: c1nc(c(o1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.91494, 1.69404, 1.07156
Dipole moment mu (Debye): 4.2299
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 997.0829
Zero-point vibrational energy (Hartree): 0.078178
Internal energy at 0 K (Hartree): -505.892115
Internal energy at 298.15 K (Hartree): -505.884753
Enthalpy at 298.15 K (Hartree): -505.883809
Free energy at 298.15 K (Hartree): -505.924229
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1195.81880094
Atomization energy at 298.15 K (kcal/mol): -1201.863595137
Atomization enthalpy at 298.15 K (kcal/mol): -1208.3815311201
Atomization free energy at 298.15 K (kcal/mol): -1112.0777248901