Molecule SMILES: Cc1c(ncc(n1)F)F
Rotational constants A, B, C (GHz): 3.12856, 1.37685, 0.96175
Dipole moment mu (Debye): 0.7545
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1090.3762
Zero-point vibrational energy (Hartree): 0.088095
Internal energy at 0 K (Hartree): -502.057447
Internal energy at 298.15 K (Hartree): -502.050039
Enthalpy at 298.15 K (Hartree): -502.049095
Free energy at 298.15 K (Hartree): -502.090026
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1391.383863317
Atomization energy at 298.15 K (kcal/mol): -1398.2895998621
Atomization enthalpy at 298.15 K (kcal/mol): -1405.4005318501
Atomization free energy at 298.15 K (kcal/mol): -1301.9876761591