Molecule SMILES: c1(nc(nc(n1)F)F)F
Rotational constants A, B, C (GHz): 1.9671, 1.96651, 0.9834
Dipole moment mu (Debye): 0.0003
Isotropic polarizability alpha (Bohr^3): 46.72
HOMO energy (Hartree): -0.3272
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 989.795
Zero-point vibrational energy (Hartree): 0.042187
Internal energy at 0 K (Hartree): -578.086781
Internal energy at 298.15 K (Hartree): -578.08072
Enthalpy at 298.15 K (Hartree): -578.079775
Free energy at 298.15 K (Hartree): -578.11785
Heat capacity at 298.15 K (cal/mol K): 21.768
Atomization energy at 0 K (kcal/mol): -1028.293978228
Atomization energy at 298.15 K (kcal/mol): -1032.4895034021
Atomization enthalpy at 298.15 K (kcal/mol): -1037.2278238611
Atomization free energy at 298.15 K (kcal/mol): -964.215269184