Molecule SMILES: c1cc(nc(c1)F)F
Rotational constants A, B, C (GHz): 3.76214, 1.90712, 1.26557
Dipole moment mu (Debye): 3.3585
Isotropic polarizability alpha (Bohr^3): 54.92
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 827.2788
Zero-point vibrational energy (Hartree): 0.072805
Internal energy at 0 K (Hartree): -446.720144
Internal energy at 298.15 K (Hartree): -446.714459
Enthalpy at 298.15 K (Hartree): -446.713515
Free energy at 298.15 K (Hartree): -446.75014
Heat capacity at 298.15 K (cal/mol K): 21.651
Atomization energy at 0 K (kcal/mol): -1232.5180372961
Atomization energy at 298.15 K (kcal/mol): -1238.7278663601
Atomization enthalpy at 298.15 K (kcal/mol): -1244.653433847
Atomization free energy at 298.15 K (kcal/mol): -1157.6217006011