Molecule SMILES: c1c(nc(c(n1)O)F)O
Rotational constants A, B, C (GHz): 3.15004, 1.44721, 0.99163
Dipole moment mu (Debye): 1.1039
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1055.2327
Zero-point vibrational energy (Hartree): 0.07803
Internal energy at 0 K (Hartree): -513.971415
Internal energy at 298.15 K (Hartree): -513.964479
Enthalpy at 298.15 K (Hartree): -513.963535
Free energy at 298.15 K (Hartree): -514.002798
Heat capacity at 298.15 K (cal/mol K): 26.62
Atomization energy at 0 K (kcal/mol): -1297.624606082
Atomization energy at 298.15 K (kcal/mol): -1303.937346622
Atomization enthalpy at 298.15 K (kcal/mol): -1310.455282605
Atomization free energy at 298.15 K (kcal/mol): -1213.820151623