Molecule SMILES: c1c(ncnc1F)F
Rotational constants A, B, C (GHz): 4.22771, 1.81684, 1.27074
Dipole moment mu (Debye): 0.9724
Isotropic polarizability alpha (Bohr^3): 50.29
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 806.7834
Zero-point vibrational energy (Hartree): 0.061327
Internal energy at 0 K (Hartree): -462.771586
Internal energy at 298.15 K (Hartree): -462.766039
Enthalpy at 298.15 K (Hartree): -462.765095
Free energy at 298.15 K (Hartree): -462.801548
Heat capacity at 298.15 K (cal/mol K): 20.489
Atomization energy at 0 K (kcal/mol): -1116.1941839301
Atomization energy at 298.15 K (kcal/mol): -1121.601428983
Atomization enthalpy at 298.15 K (kcal/mol): -1126.934000465
Atomization free energy at 298.15 K (kcal/mol): -1047.6538858961