Molecule SMILES: CN1C=C(F)C(=N)C=N1
Rotational constants A, B, C (GHz): 3.08322, 1.3935, 0.96579
Dipole moment mu (Debye): 4.7107
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1144.515
Zero-point vibrational energy (Hartree): 0.113016
Internal energy at 0 K (Hartree): -458.088078
Internal energy at 298.15 K (Hartree): -458.080107
Enthalpy at 298.15 K (Hartree): -458.079162
Free energy at 298.15 K (Hartree): -458.121408
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1494.893982903
Atomization energy at 298.15 K (kcal/mol): -1503.223537369
Atomization enthalpy at 298.15 K (kcal/mol): -1511.519833858
Atomization free energy at 298.15 K (kcal/mol): -1392.458786234