Molecule SMILES: NC1=NOC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.32371, 1.38209, 0.97645
Dipole moment mu (Debye): 1.6038
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1080.9628
Zero-point vibrational energy (Hartree): 0.089132
Internal energy at 0 K (Hartree): -494.016525
Internal energy at 298.15 K (Hartree): -494.009021
Enthalpy at 298.15 K (Hartree): -494.008077
Free energy at 298.15 K (Hartree): -494.048504
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1313.660598577
Atomization energy at 298.15 K (kcal/mol): -1320.505466749
Atomization enthalpy at 298.15 K (kcal/mol): -1327.616398737
Atomization free energy at 298.15 K (kcal/mol): -1223.492575349