Molecule SMILES: CN=C1OC=NC(F)=N1
Rotational constants A, B, C (GHz): 4.05258, 1.18943, 0.92478
Dipole moment mu (Debye): 3.6441
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1160.1118
Zero-point vibrational energy (Hartree): 0.088517
Internal energy at 0 K (Hartree): -494.058377
Internal energy at 298.15 K (Hartree): -494.0506
Enthalpy at 298.15 K (Hartree): -494.049656
Free energy at 298.15 K (Hartree): -494.092033
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1339.923105245
Atomization energy at 298.15 K (kcal/mol): -1346.59666346
Atomization enthalpy at 298.15 K (kcal/mol): -1353.707595448
Atomization free energy at 298.15 K (kcal/mol): -1250.80741461