Molecule SMILES: Cc1ccc(nc1F)F
Rotational constants A, B, C (GHz): 3.14575, 1.34055, 0.94546
Dipole moment mu (Debye): 3.5343
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1128.9262
Zero-point vibrational energy (Hartree): 0.100281
Internal energy at 0 K (Hartree): -486.015167
Internal energy at 298.15 K (Hartree): -486.007694
Enthalpy at 298.15 K (Hartree): -486.006749
Free energy at 298.15 K (Hartree): -486.047517
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1513.4569541411
Atomization energy at 298.15 K (kcal/mol): -1521.2110828541
Atomization enthalpy at 298.15 K (kcal/mol): -1528.9143833381
Atomization free energy at 298.15 K (kcal/mol): -1417.5396934551