Molecule SMILES: NC1=CC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.21895, 1.39847, 0.97492
Dipole moment mu (Debye): 4.326
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1081.6591
Zero-point vibrational energy (Hartree): 0.088674
Internal energy at 0 K (Hartree): -494.021522
Internal energy at 298.15 K (Hartree): -494.013781
Enthalpy at 298.15 K (Hartree): -494.012837
Free energy at 298.15 K (Hartree): -494.054037
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1316.79626105
Atomization energy at 298.15 K (kcal/mol): -1323.492409589
Atomization enthalpy at 298.15 K (kcal/mol): -1330.603341577
Atomization free energy at 298.15 K (kcal/mol): -1226.964582646