Molecule SMILES: c1c(nc(c(n1)O)F)F
Rotational constants A, B, C (GHz): 3.17618, 1.40881, 0.97593
Dipole moment mu (Debye): 2.4942
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1037.9836
Zero-point vibrational energy (Hartree): 0.065524
Internal energy at 0 K (Hartree): -537.989197
Internal energy at 298.15 K (Hartree): -537.982572
Enthalpy at 298.15 K (Hartree): -537.981628
Free energy at 298.15 K (Hartree): -538.020472
Heat capacity at 298.15 K (cal/mol K): 25.012
Atomization energy at 0 K (kcal/mol): -1212.223141218
Atomization energy at 298.15 K (kcal/mol): -1217.842484313
Atomization enthalpy at 298.15 K (kcal/mol): -1223.767424291
Atomization free energy at 298.15 K (kcal/mol): -1135.1236204241