Molecule SMILES: c1nc(c(c(n1)F)F)F
Rotational constants A, B, C (GHz): 2.47638, 1.81232, 1.04647
Dipole moment mu (Debye): 0.1807
Isotropic polarizability alpha (Bohr^3): 51.88
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 958.6717
Zero-point vibrational energy (Hartree): 0.053355
Internal energy at 0 K (Hartree): -562.003002
Internal energy at 298.15 K (Hartree): -561.996572
Enthalpy at 298.15 K (Hartree): -561.995628
Free energy at 298.15 K (Hartree): -562.034248
Heat capacity at 298.15 K (cal/mol K): 23.408
Atomization energy at 0 K (kcal/mol): -1124.3260730611
Atomization energy at 298.15 K (kcal/mol): -1129.1792276671
Atomization enthalpy at 298.15 K (kcal/mol): -1134.51117164
Atomization free energy at 298.15 K (kcal/mol): -1053.981059143