Molecule SMILES: Cc1ccc(c(n1)F)F
Rotational constants A, B, C (GHz): 3.09026, 1.3556, 0.94777
Dipole moment mu (Debye): 3.0574
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1138.3147
Zero-point vibrational energy (Hartree): 0.099937
Internal energy at 0 K (Hartree): -486.002994
Internal energy at 298.15 K (Hartree): -485.99543
Enthalpy at 298.15 K (Hartree): -485.994485
Free energy at 298.15 K (Hartree): -486.035485
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1505.8182870841
Atomization energy at 298.15 K (kcal/mol): -1513.5153124781
Atomization enthalpy at 298.15 K (kcal/mol): -1521.2186129621
Atomization free energy at 298.15 K (kcal/mol): -1409.9895051671