Molecule SMILES: CN1C=CC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.0911, 1.43649, 0.98687
Dipole moment mu (Debye): 4.8597
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1126.991
Zero-point vibrational energy (Hartree): 0.113329
Internal energy at 0 K (Hartree): -458.099491
Internal energy at 298.15 K (Hartree): -458.091559
Enthalpy at 298.15 K (Hartree): -458.090615
Free energy at 298.15 K (Hartree): -458.133285
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1502.05574312
Atomization energy at 298.15 K (kcal/mol): -1510.4097704371
Atomization enthalpy at 298.15 K (kcal/mol): -1518.706694435
Atomization free energy at 298.15 K (kcal/mol): -1399.911710627