Molecule SMILES: c1c(c(nc(n1)F)N)F
Rotational constants A, B, C (GHz): 3.25022, 1.38394, 0.97085
Dipole moment mu (Debye): 4.0039
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1054.5966
Zero-point vibrational energy (Hartree): 0.077924
Internal energy at 0 K (Hartree): -518.120674
Internal energy at 298.15 K (Hartree): -518.113567
Enthalpy at 298.15 K (Hartree): -518.112623
Free energy at 298.15 K (Hartree): -518.15226
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1282.455203516
Atomization energy at 298.15 K (kcal/mol): -1288.660640017
Atomization enthalpy at 298.15 K (kcal/mol): -1295.178576
Atomization free energy at 298.15 K (kcal/mol): -1198.813273888