Molecule SMILES: c1c(c(nc(n1)F)O)F
Rotational constants A, B, C (GHz): 3.23322, 1.39319, 0.97365
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1035.4657
Zero-point vibrational energy (Hartree): 0.066062
Internal energy at 0 K (Hartree): -537.995041
Internal energy at 298.15 K (Hartree): -537.98847
Enthalpy at 298.15 K (Hartree): -537.987526
Free energy at 298.15 K (Hartree): -538.026296
Heat capacity at 298.15 K (cal/mol K): 24.66
Atomization energy at 0 K (kcal/mol): -1215.890303814
Atomization energy at 298.15 K (kcal/mol): -1221.543532395
Atomization enthalpy at 298.15 K (kcal/mol): -1227.468472373
Atomization free energy at 298.15 K (kcal/mol): -1138.77823284