Molecule SMILES: c1c(cc(nc1N)F)F
Rotational constants A, B, C (GHz): 1.95093, 1.74912, 0.92274
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1118.961
Zero-point vibrational energy (Hartree): 0.089417
Internal energy at 0 K (Hartree): -502.069632
Internal energy at 298.15 K (Hartree): -502.062497
Enthalpy at 298.15 K (Hartree): -502.061553
Free energy at 298.15 K (Hartree): -502.101175
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1399.0300604821
Atomization energy at 298.15 K (kcal/mol): -1406.1071069841
Atomization enthalpy at 298.15 K (kcal/mol): -1413.218038972
Atomization free energy at 298.15 K (kcal/mol): -1308.9837740001