Molecule SMILES: Cc1cc(nc(n1)F)F
Rotational constants A, B, C (GHz): 1.97233, 1.80148, 0.94702
Dipole moment mu (Debye): 3.5068
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1113.8661
Zero-point vibrational energy (Hartree): 0.088562
Internal energy at 0 K (Hartree): -502.073373
Internal energy at 298.15 K (Hartree): -502.066044
Enthalpy at 298.15 K (Hartree): -502.0651
Free energy at 298.15 K (Hartree): -502.105843
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1401.3775716511
Atomization energy at 298.15 K (kcal/mol): -1408.332881407
Atomization enthalpy at 298.15 K (kcal/mol): -1415.443813395
Atomization free energy at 298.15 K (kcal/mol): -1311.912986012