Molecule SMILES: Cc1cc(nc(c1)F)F
Rotational constants A, B, C (GHz): 1.88875, 1.75771, 0.91562
Dipole moment mu (Debye): 3.9277
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1160.0251
Zero-point vibrational energy (Hartree): 0.100006
Internal energy at 0 K (Hartree): -486.015924
Internal energy at 298.15 K (Hartree): -486.008332
Enthalpy at 298.15 K (Hartree): -486.007388
Free energy at 298.15 K (Hartree): -486.049197
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1513.931978454
Atomization energy at 298.15 K (kcal/mol): -1521.6114335961
Atomization enthalpy at 298.15 K (kcal/mol): -1529.3153615891
Atomization free energy at 298.15 K (kcal/mol): -1418.593908575