Molecule SMILES: c1cnc(c(c1F)F)O
Rotational constants A, B, C (GHz): 2.40562, 1.81352, 1.03401
Dipole moment mu (Debye): 1.8818
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1008.7764
Zero-point vibrational energy (Hartree): 0.07741
Internal energy at 0 K (Hartree): -521.929959
Internal energy at 298.15 K (Hartree): -521.923108
Enthalpy at 298.15 K (Hartree): -521.922163
Free energy at 298.15 K (Hartree): -521.961322
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1323.6549344201
Atomization energy at 298.15 K (kcal/mol): -1330.021640734
Atomization enthalpy at 298.15 K (kcal/mol): -1336.538949208
Atomization free energy at 298.15 K (kcal/mol): -1240.2332604511