Molecule SMILES: c1c(c(nc(n1)O)O)F
Rotational constants A, B, C (GHz): 3.20675, 1.42856, 0.98829
Dipole moment mu (Debye): 2.4276
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1052.7001
Zero-point vibrational energy (Hartree): 0.078749
Internal energy at 0 K (Hartree): -513.975954
Internal energy at 298.15 K (Hartree): -513.969126
Enthalpy at 298.15 K (Hartree): -513.968182
Free energy at 298.15 K (Hartree): -514.00729
Heat capacity at 298.15 K (cal/mol K): 26.107
Atomization energy at 0 K (kcal/mol): -1300.4728694331
Atomization energy at 298.15 K (kcal/mol): -1306.853380945
Atomization enthalpy at 298.15 K (kcal/mol): -1313.371316928
Atomization free energy at 298.15 K (kcal/mol): -1216.6389220511