Molecule SMILES: c1c(cc(nc1O)O)F
Rotational constants A, B, C (GHz): 2.01125, 1.75818, 0.93811
Dipole moment mu (Debye): 1.6741
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1111.6177
Zero-point vibrational energy (Hartree): 0.090152
Internal energy at 0 K (Hartree): -497.93221
Internal energy at 298.15 K (Hartree): -497.925245
Enthalpy at 298.15 K (Hartree): -497.924301
Free energy at 298.15 K (Hartree): -497.963592
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1421.6272870811
Atomization energy at 298.15 K (kcal/mol): -1428.8110101131
Atomization enthalpy at 298.15 K (kcal/mol): -1435.921942101
Atomization free energy at 298.15 K (kcal/mol): -1331.444831146