Molecule SMILES: Cc1cc(cc(n1)F)F
Rotational constants A, B, C (GHz): 1.90576, 1.73369, 0.91294
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1159.5394
Zero-point vibrational energy (Hartree): 0.099904
Internal energy at 0 K (Hartree): -486.011185
Internal energy at 298.15 K (Hartree): -486.003659
Enthalpy at 298.15 K (Hartree): -486.002715
Free energy at 298.15 K (Hartree): -486.043711
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1510.9582133031
Atomization energy at 298.15 K (kcal/mol): -1518.6790840391
Atomization enthalpy at 298.15 K (kcal/mol): -1526.3830120321
Atomization free energy at 298.15 K (kcal/mol): -1415.1513942011