Molecule SMILES: c1c(c(c(nn1)F)N)F
Rotational constants A, B, C (GHz): 2.41553, 1.80915, 1.03504
Dipole moment mu (Debye): 4.7559
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1001.1607
Zero-point vibrational energy (Hartree): 0.077143
Internal energy at 0 K (Hartree): -518.071336
Internal energy at 298.15 K (Hartree): -518.064213
Enthalpy at 298.15 K (Hartree): -518.063269
Free energy at 298.15 K (Hartree): -518.102853
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1251.495164474
Atomization energy at 298.15 K (kcal/mol): -1257.690560831
Atomization enthalpy at 298.15 K (kcal/mol): -1264.208496814
Atomization free energy at 298.15 K (kcal/mol): -1167.809936725