Molecule SMILES: c1nc2n(n1)c(no2)N
Rotational constants A, B, C (GHz): 3.54127, 1.84914, 1.2159
Dipole moment mu (Debye): 4.0383
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 904.4687
Zero-point vibrational energy (Hartree): 0.080929
Internal energy at 0 K (Hartree): -464.968515
Internal energy at 298.15 K (Hartree): -464.962157
Enthalpy at 298.15 K (Hartree): -464.961213
Free energy at 298.15 K (Hartree): -464.999198
Heat capacity at 298.15 K (cal/mol K): 24.274
Atomization energy at 0 K (kcal/mol): -1219.561231464
Atomization energy at 298.15 K (kcal/mol): -1226.236044697
Atomization enthalpy at 298.15 K (kcal/mol): -1232.75398068
Atomization free energy at 298.15 K (kcal/mol): -1134.818023541