Molecule SMILES: c1c(nc(oc1=O)F)F
Rotational constants A, B, C (GHz): 2.03907, 1.85731, 0.97197
Dipole moment mu (Debye): 1.2556
Isotropic polarizability alpha (Bohr^3): 52.89
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1026.5919
Zero-point vibrational energy (Hartree): 0.052854
Internal energy at 0 K (Hartree): -557.876652
Internal energy at 298.15 K (Hartree): -557.870056
Enthalpy at 298.15 K (Hartree): -557.869112
Free energy at 298.15 K (Hartree): -557.908168
Heat capacity at 298.15 K (cal/mol K): 24.013
Atomization energy at 0 K (kcal/mol): -1153.8710793081
Atomization energy at 298.15 K (kcal/mol): -1158.62006742
Atomization enthalpy at 298.15 K (kcal/mol): -1163.9520113931
Atomization free energy at 298.15 K (kcal/mol): -1083.660352316