Molecule SMILES: c1(nc(nc(n1)F)N)N
Rotational constants A, B, C (GHz): 2.03517, 1.97317, 1.00204
Dipole moment mu (Debye): 3.691
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1064.4272
Zero-point vibrational energy (Hartree): 0.091273
Internal energy at 0 K (Hartree): -490.31061
Internal energy at 298.15 K (Hartree): -490.302794
Enthalpy at 298.15 K (Hartree): -490.301849
Free energy at 298.15 K (Hartree): -490.342883
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1337.326473003
Atomization energy at 298.15 K (kcal/mol): -1343.974930858
Atomization enthalpy at 298.15 K (kcal/mol): -1351.085235337
Atomization free energy at 298.15 K (kcal/mol): -1246.982747255