Molecule SMILES: c1cncc(c1F)F
Rotational constants A, B, C (GHz): 3.33867, 2.26153, 1.34826
Dipole moment mu (Debye): 1.1562
Isotropic polarizability alpha (Bohr^3): 55.13
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 789.8713
Zero-point vibrational energy (Hartree): 0.072672
Internal energy at 0 K (Hartree): -446.697571
Internal energy at 298.15 K (Hartree): -446.691773
Enthalpy at 298.15 K (Hartree): -446.690829
Free energy at 298.15 K (Hartree): -446.727628
Heat capacity at 298.15 K (cal/mol K): 21.812
Atomization energy at 0 K (kcal/mol): -1218.353276639
Atomization energy at 298.15 K (kcal/mol): -1224.4921971861
Atomization enthalpy at 298.15 K (kcal/mol): -1230.417764673
Atomization free energy at 298.15 K (kcal/mol): -1143.495217993