Molecule SMILES: c1cc(nc(c1N)F)F
Rotational constants A, B, C (GHz): 3.17884, 1.35441, 0.95065
Dipole moment mu (Debye): 4.2059
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1095.5481
Zero-point vibrational energy (Hartree): 0.089542
Internal energy at 0 K (Hartree): -502.062744
Internal energy at 298.15 K (Hartree): -502.055599
Enthalpy at 298.15 K (Hartree): -502.054655
Free energy at 298.15 K (Hartree): -502.094286
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1394.70777849
Atomization energy at 298.15 K (kcal/mol): -1401.778549902
Atomization enthalpy at 298.15 K (kcal/mol): -1408.8894818901
Atomization free energy at 298.15 K (kcal/mol): -1304.660864499