Molecule SMILES: CCN=C1OCC11CN1
Rotational constants A, B, C (GHz): 3.22575, 1.01374, 0.85401
Dipole moment mu (Debye): 0.996
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1416.9536
Zero-point vibrational energy (Hartree): 0.159271
Internal energy at 0 K (Hartree): -419.174184
Internal energy at 298.15 K (Hartree): -419.165151
Enthalpy at 298.15 K (Hartree): -419.164207
Free energy at 298.15 K (Hartree): -419.209095
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1793.7476541891
Atomization energy at 298.15 K (kcal/mol): -1804.965632582
Atomization enthalpy at 298.15 K (kcal/mol): -1815.6345406
Atomization free energy at 298.15 K (kcal/mol): -1665.783508873