Molecule SMILES: CC1=CC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.05463, 1.39051, 0.96113
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1122.451
Zero-point vibrational energy (Hartree): 0.099597
Internal energy at 0 K (Hartree): -477.959754
Internal energy at 298.15 K (Hartree): -477.952043
Enthalpy at 298.15 K (Hartree): -477.951099
Free energy at 298.15 K (Hartree): -477.992185
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1426.640456482
Atomization energy at 298.15 K (kcal/mol): -1434.2446105441
Atomization enthalpy at 298.15 K (kcal/mol): -1441.9485385371
Atomization free energy at 298.15 K (kcal/mol): -1330.3786933551