Molecule SMILES: CN=C1C=COC(F)=N1
Rotational constants A, B, C (GHz): 3.01028, 1.34306, 0.93404
Dipole moment mu (Debye): 2.2569
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1162.8078
Zero-point vibrational energy (Hartree): 0.10074
Internal energy at 0 K (Hartree): -477.997669
Internal energy at 298.15 K (Hartree): -477.990011
Enthalpy at 298.15 K (Hartree): -477.989067
Free energy at 298.15 K (Hartree): -478.030432
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1450.432460217
Atomization energy at 298.15 K (kcal/mol): -1458.069872256
Atomization enthalpy at 298.15 K (kcal/mol): -1465.773800249
Atomization free energy at 298.15 K (kcal/mol): -1354.379030078