Molecule SMILES: CN=C1C=C(F)ON=N1
Rotational constants A, B, C (GHz): 1.55437, 1.05352, 0.64199
Dipole moment mu (Debye): 4.5958
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1589.4533
Zero-point vibrational energy (Hartree): 0.081963
Internal energy at 0 K (Hartree): -494.087819
Internal energy at 298.15 K (Hartree): -494.076274
Enthalpy at 298.15 K (Hartree): -494.07533
Free energy at 298.15 K (Hartree): -494.12972
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1358.3982252231
Atomization energy at 298.15 K (kcal/mol): -1362.7073295261
Atomization enthalpy at 298.15 K (kcal/mol): -1369.8182615141
Atomization free energy at 298.15 K (kcal/mol): -1274.456346293