Molecule SMILES: c1cc(nc(c1F)F)F
Rotational constants A, B, C (GHz): 3.14944, 1.34578, 0.94288
Dipole moment mu (Debye): 2.9602
Isotropic polarizability alpha (Bohr^3): 56.28
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1055.8218
Zero-point vibrational energy (Hartree): 0.064725
Internal energy at 0 K (Hartree): -545.957395
Internal energy at 298.15 K (Hartree): -545.950868
Enthalpy at 298.15 K (Hartree): -545.949923
Free energy at 298.15 K (Hartree): -545.988652
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1244.3114414421
Atomization energy at 298.15 K (kcal/mol): -1249.9929079281
Atomization enthalpy at 298.15 K (kcal/mol): -1255.9172203971
Atomization free energy at 298.15 K (kcal/mol): -1167.5959561561