Molecule SMILES: CC(O)C(N)=NCC#C
Rotational constants A, B, C (GHz): 3.19632, 0.88292, 0.87636
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1433.1796
Zero-point vibrational energy (Hartree): 0.156777
Internal energy at 0 K (Hartree): -419.175975
Internal energy at 298.15 K (Hartree): -419.165573
Enthalpy at 298.15 K (Hartree): -419.164629
Free energy at 298.15 K (Hartree): -419.211607
Heat capacity at 298.15 K (cal/mol K): 38.172
Atomization energy at 0 K (kcal/mol): -1794.871522808
Atomization energy at 298.15 K (kcal/mol): -1805.23044138
Atomization enthalpy at 298.15 K (kcal/mol): -1815.899349398
Atomization free energy at 298.15 K (kcal/mol): -1667.359811481