Molecule SMILES: c1c(c(c(nn1)N)F)F
Rotational constants A, B, C (GHz): 2.38664, 1.83672, 1.03858
Dipole moment mu (Debye): 2.6829
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1006.2959
Zero-point vibrational energy (Hartree): 0.077014
Internal energy at 0 K (Hartree): -518.065488
Internal energy at 298.15 K (Hartree): -518.058319
Enthalpy at 298.15 K (Hartree): -518.057375
Free energy at 298.15 K (Hartree): -518.097063
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1247.825491842
Atomization energy at 298.15 K (kcal/mol): -1253.992022785
Atomization enthalpy at 298.15 K (kcal/mol): -1260.509958768
Atomization free energy at 298.15 K (kcal/mol): -1164.176659615