Molecule SMILES: CC(C)OC(C=O)C#C
Rotational constants A, B, C (GHz): 2.21975, 1.09885, 0.78835
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1466.9683
Zero-point vibrational energy (Hartree): 0.153643
Internal energy at 0 K (Hartree): -422.989583
Internal energy at 298.15 K (Hartree): -422.97878
Enthalpy at 298.15 K (Hartree): -422.977836
Free energy at 298.15 K (Hartree): -423.026737
Heat capacity at 298.15 K (cal/mol K): 37.671
Atomization energy at 0 K (kcal/mol): -1838.7839751191
Atomization energy at 298.15 K (kcal/mol): -1848.891890091
Atomization enthalpy at 298.15 K (kcal/mol): -1859.5607981091
Atomization free energy at 298.15 K (kcal/mol): -1712.5875226561