Molecule SMILES: c1c(c(nc(n1)N)F)F
Rotational constants A, B, C (GHz): 3.16978, 1.41318, 0.97776
Dipole moment mu (Debye): 2.2156
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1060.6704
Zero-point vibrational energy (Hartree): 0.077909
Internal energy at 0 K (Hartree): -518.115786
Internal energy at 298.15 K (Hartree): -518.108701
Enthalpy at 298.15 K (Hartree): -518.107757
Free energy at 298.15 K (Hartree): -518.147354
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1279.387939524
Atomization energy at 298.15 K (kcal/mol): -1285.607181223
Atomization enthalpy at 298.15 K (kcal/mol): -1292.125117206
Atomization free energy at 298.15 K (kcal/mol): -1195.734714734