Molecule SMILES: CC(C)(C)OC(=O)C#C
Rotational constants A, B, C (GHz): 3.03966, 1.03259, 0.93184
Dipole moment mu (Debye): 1.9663
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1348.1952
Zero-point vibrational energy (Hartree): 0.154604
Internal energy at 0 K (Hartree): -423.033017
Internal energy at 298.15 K (Hartree): -423.022666
Enthalpy at 298.15 K (Hartree): -423.021722
Free energy at 298.15 K (Hartree): -423.06799
Heat capacity at 298.15 K (cal/mol K): 37.982
Atomization energy at 0 K (kcal/mol): -1866.039201025
Atomization energy at 298.15 K (kcal/mol): -1876.4307500651
Atomization enthalpy at 298.15 K (kcal/mol): -1887.0996580831
Atomization free energy at 298.15 K (kcal/mol): -1738.474151433