Molecule SMILES: C(=O)c1c(nno1)N
Rotational constants A, B, C (GHz): 3.69705, 1.91704, 1.26345
Dipole moment mu (Debye): 5.2281
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 855.5094
Zero-point vibrational energy (Hartree): 0.071783
Internal energy at 0 K (Hartree): -430.697066
Internal energy at 298.15 K (Hartree): -430.690264
Enthalpy at 298.15 K (Hartree): -430.68932
Free energy at 298.15 K (Hartree): -430.728196
Heat capacity at 298.15 K (cal/mol K): 24.215
Atomization energy at 0 K (kcal/mol): -1113.94770171
Atomization energy at 298.15 K (kcal/mol): -1119.455348203
Atomization enthalpy at 298.15 K (kcal/mol): -1125.38091569
Atomization free energy at 298.15 K (kcal/mol): -1038.972298881