Molecule SMILES: c1c(cc(nc1F)F)F
Rotational constants A, B, C (GHz): 1.90606, 1.75502, 0.91371
Dipole moment mu (Debye): 2.1609
Isotropic polarizability alpha (Bohr^3): 55.84
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1079.5617
Zero-point vibrational energy (Hartree): 0.064709
Internal energy at 0 K (Hartree): -545.966118
Internal energy at 298.15 K (Hartree): -545.959634
Enthalpy at 298.15 K (Hartree): -545.95869
Free energy at 298.15 K (Hartree): -545.997373
Heat capacity at 298.15 K (cal/mol K): 24.568
Atomization energy at 0 K (kcal/mol): -1249.7852024491
Atomization energy at 298.15 K (kcal/mol): -1255.4936518221
Atomization enthalpy at 298.15 K (kcal/mol): -1261.4185918001
Atomization free energy at 298.15 K (kcal/mol): -1173.0684621451