Molecule SMILES: CN1C=C(F)C=NC1=N
Rotational constants A, B, C (GHz): 3.21532, 1.37547, 0.96913
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 1123.6488
Zero-point vibrational energy (Hartree): 0.113539
Internal energy at 0 K (Hartree): -458.119551
Internal energy at 298.15 K (Hartree): -458.11187
Enthalpy at 298.15 K (Hartree): -458.110926
Free energy at 298.15 K (Hartree): -458.151941
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1514.64357366
Atomization energy at 298.15 K (kcal/mol): -1523.1551057361
Atomization enthalpy at 298.15 K (kcal/mol): -1531.4520297341
Atomization free energy at 298.15 K (kcal/mol): -1411.6185185311