Molecule SMILES: c1c(nc(c(n1)F)F)O
Rotational constants A, B, C (GHz): 3.16863, 1.42276, 0.98188
Dipole moment mu (Debye): 2.155
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1037.5454
Zero-point vibrational energy (Hartree): 0.065525
Internal energy at 0 K (Hartree): -537.98872
Internal energy at 298.15 K (Hartree): -537.982083
Enthalpy at 298.15 K (Hartree): -537.981139
Free energy at 298.15 K (Hartree): -538.020002
Heat capacity at 298.15 K (cal/mol K): 25.027
Atomization energy at 0 K (kcal/mol): -1211.923819425
Atomization energy at 298.15 K (kcal/mol): -1217.535632412
Atomization enthalpy at 298.15 K (kcal/mol): -1223.46057239
Atomization free energy at 298.15 K (kcal/mol): -1134.828691194