Molecule SMILES: c1c(nc(c(n1)F)N)F
Rotational constants A, B, C (GHz): 3.23709, 1.38711, 0.97143
Dipole moment mu (Debye): 2.3484
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1055.157
Zero-point vibrational energy (Hartree): 0.077642
Internal energy at 0 K (Hartree): -518.115497
Internal energy at 298.15 K (Hartree): -518.108486
Enthalpy at 298.15 K (Hartree): -518.107542
Free energy at 298.15 K (Hartree): -518.146948
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1279.206589423
Atomization energy at 298.15 K (kcal/mol): -1285.472266788
Atomization enthalpy at 298.15 K (kcal/mol): -1291.990202771
Atomization free energy at 298.15 K (kcal/mol): -1195.47994608