Molecule SMILES: CN1C=NC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.09903, 1.48435, 1.01004
Dipole moment mu (Debye): 5.4787
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1091.5689
Zero-point vibrational energy (Hartree): 0.10181
Internal energy at 0 K (Hartree): -474.155735
Internal energy at 298.15 K (Hartree): -474.148071
Enthalpy at 298.15 K (Hartree): -474.147127
Free energy at 298.15 K (Hartree): -474.188419
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1388.745187972
Atomization energy at 298.15 K (kcal/mol): -1396.378207448
Atomization enthalpy at 298.15 K (kcal/mol): -1404.082135441
Atomization free energy at 298.15 K (kcal/mol): -1292.281994456