Molecule SMILES: c1c(nc(c(n1)F)O)O
Rotational constants A, B, C (GHz): 3.20018, 1.43326, 0.98991
Dipole moment mu (Debye): 3.4263
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1052.999
Zero-point vibrational energy (Hartree): 0.078148
Internal energy at 0 K (Hartree): -513.972027
Internal energy at 298.15 K (Hartree): -513.965138
Enthalpy at 298.15 K (Hartree): -513.964193
Free energy at 298.15 K (Hartree): -514.003376
Heat capacity at 298.15 K (cal/mol K): 26.499
Atomization energy at 0 K (kcal/mol): -1298.0086415901
Atomization energy at 298.15 K (kcal/mol): -1304.350875053
Atomization enthalpy at 298.15 K (kcal/mol): -1310.868183527
Atomization free energy at 298.15 K (kcal/mol): -1214.1828518251