Molecule SMILES: c1nc(c(c(n1)F)N)F
Rotational constants A, B, C (GHz): 2.4844, 1.8139, 1.04942
Dipole moment mu (Debye): 2.625
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 990.4942
Zero-point vibrational energy (Hartree): 0.078155
Internal energy at 0 K (Hartree): -518.115587
Internal energy at 298.15 K (Hartree): -518.108589
Enthalpy at 298.15 K (Hartree): -518.107644
Free energy at 298.15 K (Hartree): -518.147042
Heat capacity at 298.15 K (cal/mol K): 26.454
Atomization energy at 0 K (kcal/mol): -1279.263065233
Atomization energy at 298.15 K (kcal/mol): -1285.5369002151
Atomization enthalpy at 298.15 K (kcal/mol): -1292.0542086891
Atomization free energy at 298.15 K (kcal/mol): -1195.5389319261