Molecule SMILES: c1c(c(ncn1)N)F
Rotational constants A, B, C (GHz): 3.407, 2.36275, 1.39587
Dipole moment mu (Debye): 2.8303
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 789.895
Zero-point vibrational energy (Hartree): 0.085897
Internal energy at 0 K (Hartree): -418.863985
Internal energy at 298.15 K (Hartree): -418.857673
Enthalpy at 298.15 K (Hartree): -418.856729
Free energy at 298.15 K (Hartree): -418.894278
Heat capacity at 298.15 K (cal/mol K): 23.961
Atomization energy at 0 K (kcal/mol): -1258.464279428
Atomization energy at 298.15 K (kcal/mol): -1265.168585584
Atomization enthalpy at 298.15 K (kcal/mol): -1271.687149076
Atomization free energy at 298.15 K (kcal/mol): -1176.621418103