Molecule SMILES: c1cnc(cc1F)F
Rotational constants A, B, C (GHz): 3.98125, 1.78868, 1.23419
Dipole moment mu (Debye): 1.9115
Isotropic polarizability alpha (Bohr^3): 54.8
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 840.3595
Zero-point vibrational energy (Hartree): 0.072729
Internal energy at 0 K (Hartree): -446.713423
Internal energy at 298.15 K (Hartree): -446.707709
Enthalpy at 298.15 K (Hartree): -446.706765
Free energy at 298.15 K (Hartree): -446.743449
Heat capacity at 298.15 K (cal/mol K): 21.727
Atomization energy at 0 K (kcal/mol): -1228.300549307
Atomization energy at 298.15 K (kcal/mol): -1234.4921806101
Atomization enthalpy at 298.15 K (kcal/mol): -1240.417748097
Atomization free energy at 298.15 K (kcal/mol): -1153.423037882