Molecule SMILES: c1cc(ncc1F)F
Rotational constants A, B, C (GHz): 5.87275, 1.4784, 1.18108
Dipole moment mu (Debye): 2.216
Isotropic polarizability alpha (Bohr^3): 55.08
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 868.277
Zero-point vibrational energy (Hartree): 0.072602
Internal energy at 0 K (Hartree): -446.709135
Internal energy at 298.15 K (Hartree): -446.703401
Enthalpy at 298.15 K (Hartree): -446.702457
Free energy at 298.15 K (Hartree): -446.739158
Heat capacity at 298.15 K (cal/mol K): 21.795
Atomization energy at 0 K (kcal/mol): -1225.609790715
Atomization energy at 298.15 K (kcal/mol): -1231.788871838
Atomization enthalpy at 298.15 K (kcal/mol): -1237.714439325
Atomization free energy at 298.15 K (kcal/mol): -1150.730396763