Molecule SMILES: c1c(nc(cn1)F)O
Rotational constants A, B, C (GHz): 3.83161, 1.9858, 1.30794
Dipole moment mu (Debye): 1.0391
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 815.4447
Zero-point vibrational energy (Hartree): 0.073578
Internal energy at 0 K (Hartree): -438.743488
Internal energy at 298.15 K (Hartree): -438.737677
Enthalpy at 298.15 K (Hartree): -438.736733
Free energy at 298.15 K (Hartree): -438.773508
Heat capacity at 298.15 K (cal/mol K): 22.093
Atomization energy at 0 K (kcal/mol): -1195.12226595
Atomization energy at 298.15 K (kcal/mol): -1201.2524013711
Atomization enthalpy at 298.15 K (kcal/mol): -1207.177968858
Atomization free energy at 298.15 K (kcal/mol): -1119.845658801