Molecule SMILES: c1cnc(nc1)F
Rotational constants A, B, C (GHz): 6.11303, 2.84218, 1.94013
Dipole moment mu (Debye): 3.4815
Isotropic polarizability alpha (Bohr^3): 49.41
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 581.0486
Zero-point vibrational energy (Hartree): 0.069183
Internal energy at 0 K (Hartree): -363.519194
Internal energy at 298.15 K (Hartree): -363.514378
Enthalpy at 298.15 K (Hartree): -363.513434
Free energy at 298.15 K (Hartree): -363.547867
Heat capacity at 298.15 K (cal/mol K): 17.709
Atomization energy at 0 K (kcal/mol): -1094.899666015
Atomization energy at 298.15 K (kcal/mol): -1100.765620147
Atomization enthalpy at 298.15 K (kcal/mol): -1106.098819138
Atomization free energy at 298.15 K (kcal/mol): -1028.16094632