Molecule SMILES: c1c(nc(nc1F)F)F
Rotational constants A, B, C (GHz): 1.98028, 1.81801, 0.94784
Dipole moment mu (Debye): 2.2286
Isotropic polarizability alpha (Bohr^3): 51.35
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1034.0071
Zero-point vibrational energy (Hartree): 0.05349
Internal energy at 0 K (Hartree): -562.027366
Internal energy at 298.15 K (Hartree): -562.021105
Enthalpy at 298.15 K (Hartree): -562.020161
Free energy at 298.15 K (Hartree): -562.058518
Heat capacity at 298.15 K (cal/mol K): 23.143
Atomization energy at 0 K (kcal/mol): -1139.6147023371
Atomization energy at 298.15 K (kcal/mol): -1144.5739059641
Atomization enthalpy at 298.15 K (kcal/mol): -1149.9058499371
Atomization free energy at 298.15 K (kcal/mol): -1069.2107025731