Molecule SMILES: CN1N=CC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.35368, 1.41866, 1.00315
Dipole moment mu (Debye): 2.1404
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1082.4007
Zero-point vibrational energy (Hartree): 0.10167
Internal energy at 0 K (Hartree): -474.16399
Internal energy at 298.15 K (Hartree): -474.156507
Enthalpy at 298.15 K (Hartree): -474.155563
Free energy at 298.15 K (Hartree): -474.196224
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1393.925274767
Atomization energy at 298.15 K (kcal/mol): -1401.671873372
Atomization enthalpy at 298.15 K (kcal/mol): -1409.375801365
Atomization free energy at 298.15 K (kcal/mol): -1297.179702201