Molecule SMILES: c1c(cnc(c1N)F)F
Rotational constants A, B, C (GHz): 3.21532, 1.31729, 0.93515
Dipole moment mu (Debye): 3.3079
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1103.0192
Zero-point vibrational energy (Hartree): 0.089439
Internal energy at 0 K (Hartree): -502.05531
Internal energy at 298.15 K (Hartree): -502.048161
Enthalpy at 298.15 K (Hartree): -502.047216
Free energy at 298.15 K (Hartree): -502.086821
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1390.042876584
Atomization energy at 298.15 K (kcal/mol): -1397.11113796
Atomization enthalpy at 298.15 K (kcal/mol): -1404.221442439
Atomization free energy at 298.15 K (kcal/mol): -1299.976509814