Molecule SMILES: C(=O)Nc1c(nno1)N
Rotational constants A, B, C (GHz): 3.25964, 1.29077, 0.92923
Dipole moment mu (Debye): 5.9862
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1149.3065
Zero-point vibrational energy (Hartree): 0.08898
Internal energy at 0 K (Hartree): -486.055033
Internal energy at 298.15 K (Hartree): -486.046923
Enthalpy at 298.15 K (Hartree): -486.045978
Free energy at 298.15 K (Hartree): -486.088343
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1285.780373707
Atomization energy at 298.15 K (kcal/mol): -1292.244343916
Atomization enthalpy at 298.15 K (kcal/mol): -1299.354648395
Atomization free energy at 298.15 K (kcal/mol): -1196.052234288