Molecule SMILES: c1cc(nnc1F)F
Rotational constants A, B, C (GHz): 5.97474, 1.53536, 1.22147
Dipole moment mu (Debye): 4.2827
Isotropic polarizability alpha (Bohr^3): 51.02
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 833.4111
Zero-point vibrational energy (Hartree): 0.060107
Internal energy at 0 K (Hartree): -462.727007
Internal energy at 298.15 K (Hartree): -462.721363
Enthalpy at 298.15 K (Hartree): -462.720419
Free energy at 298.15 K (Hartree): -462.75699
Heat capacity at 298.15 K (cal/mol K): 21.078
Atomization energy at 0 K (kcal/mol): -1088.220460219
Atomization energy at 298.15 K (kcal/mol): -1093.566836899
Atomization enthalpy at 298.15 K (kcal/mol): -1098.899408381
Atomization free energy at 298.15 K (kcal/mol): -1019.693339874