Molecule SMILES: CC1=CON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.44835, 1.75962, 1.03027
Dipole moment mu (Debye): 2.0383
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1063.5979
Zero-point vibrational energy (Hartree): 0.100384
Internal energy at 0 K (Hartree): -477.950828
Internal energy at 298.15 K (Hartree): -477.943243
Enthalpy at 298.15 K (Hartree): -477.942299
Free energy at 298.15 K (Hartree): -477.983011
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1421.039311148
Atomization energy at 298.15 K (kcal/mol): -1428.722531344
Atomization enthalpy at 298.15 K (kcal/mol): -1436.426459337
Atomization free energy at 298.15 K (kcal/mol): -1324.621925789