Molecule SMILES: CN1C=NC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.41399, 1.42149, 1.0099
Dipole moment mu (Debye): 3.7669
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1076.215
Zero-point vibrational energy (Hartree): 0.10287
Internal energy at 0 K (Hartree): -474.203778
Internal energy at 298.15 K (Hartree): -474.196435
Enthalpy at 298.15 K (Hartree): -474.195491
Free energy at 298.15 K (Hartree): -474.235858
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1418.892602859
Atomization energy at 298.15 K (kcal/mol): -1426.727052724
Atomization enthalpy at 298.15 K (kcal/mol): -1434.430980717
Atomization free energy at 298.15 K (kcal/mol): -1322.050393907