Molecule SMILES: c1cnc(nc1F)N
Rotational constants A, B, C (GHz): 3.94744, 1.96634, 1.31298
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 830.7513
Zero-point vibrational energy (Hartree): 0.085959
Internal energy at 0 K (Hartree): -418.881269
Internal energy at 298.15 K (Hartree): -418.875003
Enthalpy at 298.15 K (Hartree): -418.874058
Free energy at 298.15 K (Hartree): -418.911587
Heat capacity at 298.15 K (cal/mol K): 23.849
Atomization energy at 0 K (kcal/mol): -1269.310144984
Atomization energy at 298.15 K (kcal/mol): -1276.043316554
Atomization enthalpy at 298.15 K (kcal/mol): -1282.561252537
Atomization free energy at 298.15 K (kcal/mol): -1187.482971384