Molecule SMILES: c1c(cnc(c1F)O)F
Rotational constants A, B, C (GHz): 3.12856, 1.33737, 0.93688
Dipole moment mu (Debye): 0.5624
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1085.6301
Zero-point vibrational energy (Hartree): 0.077214
Internal energy at 0 K (Hartree): -521.93105
Internal energy at 298.15 K (Hartree): -521.924231
Enthalpy at 298.15 K (Hartree): -521.923287
Free energy at 298.15 K (Hartree): -521.962411
Heat capacity at 298.15 K (cal/mol K): 26.158
Atomization energy at 0 K (kcal/mol): -1324.3395467391
Atomization energy at 298.15 K (kcal/mol): -1330.726333341
Atomization enthalpy at 298.15 K (kcal/mol): -1337.244269324
Atomization free energy at 298.15 K (kcal/mol): -1240.916617752