Molecule SMILES: Cc1cnc(c(n1)F)F
Rotational constants A, B, C (GHz): 3.13722, 1.39389, 0.97089
Dipole moment mu (Debye): 2.5646
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1102.3426
Zero-point vibrational energy (Hartree): 0.088236
Internal energy at 0 K (Hartree): -502.054166
Internal energy at 298.15 K (Hartree): -502.046792
Enthalpy at 298.15 K (Hartree): -502.045848
Free energy at 298.15 K (Hartree): -502.08646
Heat capacity at 298.15 K (cal/mol K): 26.877
Atomization energy at 0 K (kcal/mol): -1389.3250062881
Atomization energy at 298.15 K (kcal/mol): -1396.2520781391
Atomization enthalpy at 298.15 K (kcal/mol): -1403.363010127
Atomization free energy at 298.15 K (kcal/mol): -1299.749979065