Molecule SMILES: c1cnc(c(c1F)F)N
Rotational constants A, B, C (GHz): 2.38268, 1.81529, 1.03098
Dipole moment mu (Debye): 1.1545
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1028.6025
Zero-point vibrational energy (Hartree): 0.089489
Internal energy at 0 K (Hartree): -502.052572
Internal energy at 298.15 K (Hartree): -502.04535
Enthalpy at 298.15 K (Hartree): -502.044406
Free energy at 298.15 K (Hartree): -502.084116
Heat capacity at 298.15 K (cal/mol K): 27.826
Atomization energy at 0 K (kcal/mol): -1388.324756942
Atomization energy at 298.15 K (kcal/mol): -1395.347210161
Atomization enthalpy at 298.15 K (kcal/mol): -1402.458142149
Atomization free energy at 298.15 K (kcal/mol): -1298.279097969