Molecule SMILES: c1nc(c(c(n1)F)N)O
Rotational constants A, B, C (GHz): 2.48704, 1.84688, 1.06094
Dipole moment mu (Debye): 2.8327
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1006.9119
Zero-point vibrational energy (Hartree): 0.090955
Internal energy at 0 K (Hartree): -494.099752
Internal energy at 298.15 K (Hartree): -494.092534
Enthalpy at 298.15 K (Hartree): -494.09159
Free energy at 298.15 K (Hartree): -494.131262
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1365.88629012
Atomization energy at 298.15 K (kcal/mol): -1372.910625866
Atomization enthalpy at 298.15 K (kcal/mol): -1380.021557854
Atomization free energy at 298.15 K (kcal/mol): -1275.423965171