Molecule SMILES: c1c(c(nc(n1)F)O)O
Rotational constants A, B, C (GHz): 3.2926, 1.4074, 0.98596
Dipole moment mu (Debye): 3.4248
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1051.275
Zero-point vibrational energy (Hartree): 0.078365
Internal energy at 0 K (Hartree): -513.977601
Internal energy at 298.15 K (Hartree): -513.970651
Enthalpy at 298.15 K (Hartree): -513.969707
Free energy at 298.15 K (Hartree): -514.008992
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1301.5063767561
Atomization energy at 298.15 K (kcal/mol): -1307.81033217
Atomization enthalpy at 298.15 K (kcal/mol): -1314.328268153
Atomization free energy at 298.15 K (kcal/mol): -1217.7069423691