Molecule SMILES: CC(=N)OC(CO)C#C
Rotational constants A, B, C (GHz): 2.34958, 1.0737, 0.9284
Dipole moment mu (Debye): 2.6089
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1357.981
Zero-point vibrational energy (Hartree): 0.144205
Internal energy at 0 K (Hartree): -439.050981
Internal energy at 298.15 K (Hartree): -439.040628
Enthalpy at 298.15 K (Hartree): -439.039684
Free energy at 298.15 K (Hartree): -439.08728
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1728.707601357
Atomization energy at 298.15 K (kcal/mol): -1738.208715126
Atomization enthalpy at 298.15 K (kcal/mol): -1748.284627139
Atomization free energy at 298.15 K (kcal/mol): -1608.352002666