Molecule SMILES: c1nnc2n1c(no2)N
Rotational constants A, B, C (GHz): 3.6148, 1.76822, 1.18932
Dipole moment mu (Debye): 6.8891
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 919.4259
Zero-point vibrational energy (Hartree): 0.080222
Internal energy at 0 K (Hartree): -464.952205
Internal energy at 298.15 K (Hartree): -464.945815
Enthalpy at 298.15 K (Hartree): -464.944871
Free energy at 298.15 K (Hartree): -464.982918
Heat capacity at 298.15 K (cal/mol K): 24.532
Atomization energy at 0 K (kcal/mol): -1209.326559674
Atomization energy at 298.15 K (kcal/mol): -1215.981292619
Atomization enthalpy at 298.15 K (kcal/mol): -1222.499228602
Atomization free energy at 298.15 K (kcal/mol): -1124.602177021