Molecule SMILES: NC1=COC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.33021, 1.33673, 0.95471
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1115.662
Zero-point vibrational energy (Hartree): 0.102009
Internal energy at 0 K (Hartree): -477.996356
Internal energy at 298.15 K (Hartree): -477.98899
Enthalpy at 298.15 K (Hartree): -477.988046
Free energy at 298.15 K (Hartree): -478.028046
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1449.6085409
Atomization energy at 298.15 K (kcal/mol): -1457.4291855671
Atomization enthalpy at 298.15 K (kcal/mol): -1465.13311356
Atomization free energy at 298.15 K (kcal/mol): -1352.881793604