Molecule SMILES: c1cnc(c(n1)F)F
Rotational constants A, B, C (GHz): 3.36686, 2.43679, 1.41365
Dipole moment mu (Debye): 2.0479
Isotropic polarizability alpha (Bohr^3): 51.48
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 750.0746
Zero-point vibrational energy (Hartree): 0.060982
Internal energy at 0 K (Hartree): -462.756414
Internal energy at 298.15 K (Hartree): -462.750814
Enthalpy at 298.15 K (Hartree): -462.74987
Free energy at 298.15 K (Hartree): -462.786381
Heat capacity at 298.15 K (cal/mol K): 20.682
Atomization energy at 0 K (kcal/mol): -1106.673617382
Atomization energy at 298.15 K (kcal/mol): -1112.047604458
Atomization enthalpy at 298.15 K (kcal/mol): -1117.38017594
Atomization free energy at 298.15 K (kcal/mol): -1038.136456893