Molecule SMILES: c1cnc(c(c1N)F)F
Rotational constants A, B, C (GHz): 2.38296, 1.82694, 1.03479
Dipole moment mu (Debye): 4.5639
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1026.763
Zero-point vibrational energy (Hartree): 0.089644
Internal energy at 0 K (Hartree): -502.054897
Internal energy at 298.15 K (Hartree): -502.04769
Enthalpy at 298.15 K (Hartree): -502.046745
Free energy at 298.15 K (Hartree): -502.086426
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1389.783715367
Atomization energy at 298.15 K (kcal/mol): -1396.815581221
Atomization enthalpy at 298.15 K (kcal/mol): -1403.9258857
Atomization free energy at 298.15 K (kcal/mol): -1299.728643759