Molecule SMILES: Cc1c(cnc(n1)F)F
Rotational constants A, B, C (GHz): 3.13931, 1.37277, 0.96077
Dipole moment mu (Debye): 2.702
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1090.5801
Zero-point vibrational energy (Hartree): 0.088233
Internal energy at 0 K (Hartree): -502.059487
Internal energy at 298.15 K (Hartree): -502.052017
Enthalpy at 298.15 K (Hartree): -502.051073
Free energy at 298.15 K (Hartree): -502.09252
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1392.663981677
Atomization energy at 298.15 K (kcal/mol): -1399.530812664
Atomization enthalpy at 298.15 K (kcal/mol): -1406.641744652
Atomization free energy at 298.15 K (kcal/mol): -1303.552683605