Molecule SMILES: Cc1c(ncnc1F)F
Rotational constants A, B, C (GHz): 2.41998, 1.80197, 1.03951
Dipole moment mu (Debye): 1.5747
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1020.6434
Zero-point vibrational energy (Hartree): 0.088855
Internal energy at 0 K (Hartree): -502.067886
Internal energy at 298.15 K (Hartree): -502.060433
Enthalpy at 298.15 K (Hartree): -502.059489
Free energy at 298.15 K (Hartree): -502.101053
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1397.934429768
Atomization energy at 298.15 K (kcal/mol): -1404.811928408
Atomization enthalpy at 298.15 K (kcal/mol): -1411.922860396
Atomization free energy at 298.15 K (kcal/mol): -1308.907217902