Molecule SMILES: c1c(c(c(cn1)F)F)N
Rotational constants A, B, C (GHz): 2.32995, 1.8229, 1.02363
Dipole moment mu (Debye): 2.791
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1034.5051
Zero-point vibrational energy (Hartree): 0.089379
Internal energy at 0 K (Hartree): -502.041852
Internal energy at 298.15 K (Hartree): -502.034573
Enthalpy at 298.15 K (Hartree): -502.033629
Free energy at 298.15 K (Hartree): -502.073459
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1381.597860462
Atomization energy at 298.15 K (kcal/mol): -1388.5845456681
Atomization enthalpy at 298.15 K (kcal/mol): -1395.695477656
Atomization free energy at 298.15 K (kcal/mol): -1291.591734556