Molecule SMILES: c1cc(nc(c1F)F)N
Rotational constants A, B, C (GHz): 3.11126, 1.37788, 0.95563
Dipole moment mu (Debye): 3.8019
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1097.9791
Zero-point vibrational energy (Hartree): 0.089441
Internal energy at 0 K (Hartree): -502.059056
Internal energy at 298.15 K (Hartree): -502.05188
Enthalpy at 298.15 K (Hartree): -502.050935
Free energy at 298.15 K (Hartree): -502.090616
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1392.393525298
Atomization energy at 298.15 K (kcal/mol): -1399.4448439311
Atomization enthalpy at 298.15 K (kcal/mol): -1406.5551484101
Atomization free energy at 298.15 K (kcal/mol): -1302.3579064691