Molecule SMILES: c1c(c(c(nn1)F)N)F
Rotational constants A, B, C (GHz): 2.41552, 1.80902, 1.035
Dipole moment mu (Debye): 4.7584
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1001.1974
Zero-point vibrational energy (Hartree): 0.077136
Internal energy at 0 K (Hartree): -518.071343
Internal energy at 298.15 K (Hartree): -518.064216
Enthalpy at 298.15 K (Hartree): -518.063272
Free energy at 298.15 K (Hartree): -518.102862
Heat capacity at 298.15 K (cal/mol K): 27.057
Atomization energy at 0 K (kcal/mol): -1251.499557037
Atomization energy at 298.15 K (kcal/mol): -1257.692443358
Atomization enthalpy at 298.15 K (kcal/mol): -1264.210379341
Atomization free energy at 298.15 K (kcal/mol): -1167.815584306