Molecule SMILES: CN=C1C=CNC(F)=C1
Rotational constants A, B, C (GHz): 3.77123, 1.09686, 0.85426
Dipole moment mu (Debye): 4.7225
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1279.3687
Zero-point vibrational energy (Hartree): 0.124325
Internal energy at 0 K (Hartree): -442.062481
Internal energy at 298.15 K (Hartree): -442.054248
Enthalpy at 298.15 K (Hartree): -442.053304
Free energy at 298.15 K (Hartree): -442.095423
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1627.435806374
Atomization energy at 298.15 K (kcal/mol): -1636.490133735
Atomization enthalpy at 298.15 K (kcal/mol): -1645.380053738
Atomization free energy at 298.15 K (kcal/mol): -1518.379762246