Molecule SMILES: c1c(c(nc(n1)O)F)F
Rotational constants A, B, C (GHz): 3.20425, 1.41246, 0.98032
Dipole moment mu (Debye): 2.3387
Isotropic polarizability alpha (Bohr^3): 56.04
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1037.8741
Zero-point vibrational energy (Hartree): 0.066048
Internal energy at 0 K (Hartree): -537.991833
Internal energy at 298.15 K (Hartree): -537.985244
Enthalpy at 298.15 K (Hartree): -537.9843
Free energy at 298.15 K (Hartree): -538.023109
Heat capacity at 298.15 K (cal/mol K): 24.703
Atomization energy at 0 K (kcal/mol): -1213.8772549421
Atomization energy at 298.15 K (kcal/mol): -1219.519188361
Atomization enthalpy at 298.15 K (kcal/mol): -1225.444128339
Atomization free energy at 298.15 K (kcal/mol): -1136.778361657