Molecule SMILES: NC1=C(F)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.30792, 1.86807, 1.03511
Dipole moment mu (Debye): 6.0081
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1069.1876
Zero-point vibrational energy (Hartree): 0.114451
Internal energy at 0 K (Hartree): -458.119086
Internal energy at 298.15 K (Hartree): -458.111271
Enthalpy at 298.15 K (Hartree): -458.110327
Free energy at 298.15 K (Hartree): -458.151097
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1514.351781975
Atomization energy at 298.15 K (kcal/mol): -1522.779227845
Atomization enthalpy at 298.15 K (kcal/mol): -1531.076151843
Atomization free energy at 298.15 K (kcal/mol): -1411.088900935