Molecule SMILES: c1c(nc(c(n1)O)O)F
Rotational constants A, B, C (GHz): 3.20209, 1.42093, 0.98419
Dipole moment mu (Debye): 0.6025
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1053.6271
Zero-point vibrational energy (Hartree): 0.078213
Internal energy at 0 K (Hartree): -513.97269
Internal energy at 298.15 K (Hartree): -513.965838
Enthalpy at 298.15 K (Hartree): -513.964894
Free energy at 298.15 K (Hartree): -514.004016
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1298.424680057
Atomization energy at 298.15 K (kcal/mol): -1304.790131353
Atomization enthalpy at 298.15 K (kcal/mol): -1311.308067336
Atomization free energy at 298.15 K (kcal/mol): -1214.584457585