Molecule SMILES: CN1C=CC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.05622, 1.36703, 0.95074
Dipole moment mu (Debye): 6.0683
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1174.5209
Zero-point vibrational energy (Hartree): 0.12539
Internal energy at 0 K (Hartree): -442.061135
Internal energy at 298.15 K (Hartree): -442.053137
Enthalpy at 298.15 K (Hartree): -442.052193
Free energy at 298.15 K (Hartree): -442.093979
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1626.59117926
Atomization energy at 298.15 K (kcal/mol): -1635.792971236
Atomization enthalpy at 298.15 K (kcal/mol): -1644.682891239
Atomization free energy at 298.15 K (kcal/mol): -1517.47363925