Molecule SMILES: CC(OCC(C)=O)C#C
Rotational constants A, B, C (GHz): 3.63268, 0.81494, 0.79701
Dipole moment mu (Debye): 1.6422
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1504.5131
Zero-point vibrational energy (Hartree): 0.154032
Internal energy at 0 K (Hartree): -422.996733
Internal energy at 298.15 K (Hartree): -422.98599
Enthalpy at 298.15 K (Hartree): -422.985046
Free energy at 298.15 K (Hartree): -423.034077
Heat capacity at 298.15 K (cal/mol K): 37.542
Atomization energy at 0 K (kcal/mol): -1843.2706644691
Atomization energy at 298.15 K (kcal/mol): -1853.4162299811
Atomization enthalpy at 298.15 K (kcal/mol): -1864.085137999
Atomization free energy at 298.15 K (kcal/mol): -1717.1934387161