Molecule SMILES: c1c(c(nc(n1)F)N)O
Rotational constants A, B, C (GHz): 3.27224, 1.4026, 0.98204
Dipole moment mu (Debye): 4.8572
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1072.1785
Zero-point vibrational energy (Hartree): 0.090169
Internal energy at 0 K (Hartree): -494.099001
Internal energy at 298.15 K (Hartree): -494.091502
Enthalpy at 298.15 K (Hartree): -494.090558
Free energy at 298.15 K (Hartree): -494.130767
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1365.415030861
Atomization energy at 298.15 K (kcal/mol): -1372.263036578
Atomization enthalpy at 298.15 K (kcal/mol): -1379.373968566
Atomization free energy at 298.15 K (kcal/mol): -1275.113348216