Molecule SMILES: c1c(c(nc(n1)F)F)N
Rotational constants A, B, C (GHz): 3.24744, 1.38946, 0.97399
Dipole moment mu (Debye): 4.4941
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1059.0574
Zero-point vibrational energy (Hartree): 0.078
Internal energy at 0 K (Hartree): -518.116253
Internal energy at 298.15 K (Hartree): -518.109254
Enthalpy at 298.15 K (Hartree): -518.10831
Free energy at 298.15 K (Hartree): -518.14777
Heat capacity at 298.15 K (cal/mol K): 26.436
Atomization energy at 0 K (kcal/mol): -1279.680986227
Atomization energy at 298.15 K (kcal/mol): -1285.9541937
Atomization enthalpy at 298.15 K (kcal/mol): -1292.472129683
Atomization free energy at 298.15 K (kcal/mol): -1195.995758478