Molecule SMILES: c1cc(nc(c1F)N)F
Rotational constants A, B, C (GHz): 3.17887, 1.34847, 0.94735
Dipole moment mu (Debye): 2.0717
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1091.2691
Zero-point vibrational energy (Hartree): 0.08945
Internal energy at 0 K (Hartree): -502.064725
Internal energy at 298.15 K (Hartree): -502.057583
Enthalpy at 298.15 K (Hartree): -502.056639
Free energy at 298.15 K (Hartree): -502.096222
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1395.950873819
Atomization energy at 298.15 K (kcal/mol): -1403.0235277581
Atomization enthalpy at 298.15 K (kcal/mol): -1410.134459746
Atomization free energy at 298.15 K (kcal/mol): -1305.875721923