Molecule SMILES: c1c(c(cnn1)F)F
Rotational constants A, B, C (GHz): 3.3702, 2.27825, 1.35934
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 51.3
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 769.4189
Zero-point vibrational energy (Hartree): 0.060188
Internal energy at 0 K (Hartree): -462.710604
Internal energy at 298.15 K (Hartree): -462.704867
Enthalpy at 298.15 K (Hartree): -462.703923
Free energy at 298.15 K (Hartree): -462.740681
Heat capacity at 298.15 K (cal/mol K): 21.093
Atomization energy at 0 K (kcal/mol): -1077.927430092
Atomization energy at 298.15 K (kcal/mol): -1083.215448435
Atomization enthalpy at 298.15 K (kcal/mol): -1088.548019917
Atomization free energy at 298.15 K (kcal/mol): -1009.459295593