Molecule SMILES: CC1=COC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.22569, 1.32457, 0.9444
Dipole moment mu (Debye): 1.4029
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1154.4478
Zero-point vibrational energy (Hartree): 0.112791
Internal energy at 0 K (Hartree): -461.945168
Internal energy at 298.15 K (Hartree): -461.937509
Enthalpy at 298.15 K (Hartree): -461.936565
Free energy at 298.15 K (Hartree): -461.977371
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1566.0917815521
Atomization energy at 298.15 K (kcal/mol): -1574.6177463351
Atomization enthalpy at 298.15 K (kcal/mol): -1582.914670333
Atomization free energy at 298.15 K (kcal/mol): -1463.309572406