Molecule SMILES: c1c(c(nc(n1)O)F)O
Rotational constants A, B, C (GHz): 3.26046, 1.42511, 0.99166
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1054.3708
Zero-point vibrational energy (Hartree): 0.078399
Internal energy at 0 K (Hartree): -513.973984
Internal energy at 298.15 K (Hartree): -513.967045
Enthalpy at 298.15 K (Hartree): -513.9661
Free energy at 298.15 K (Hartree): -514.005375
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1299.236676703
Atomization energy at 298.15 K (kcal/mol): -1305.547534716
Atomization enthalpy at 298.15 K (kcal/mol): -1312.06484319
Atomization free energy at 298.15 K (kcal/mol): -1215.437242316