Molecule SMILES: COC(=O)CC(C)C#C
Rotational constants A, B, C (GHz): 4.10371, 0.76405, 0.70138
Dipole moment mu (Debye): 1.6668
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1637.0722
Zero-point vibrational energy (Hartree): 0.155699
Internal energy at 0 K (Hartree): -423.032669
Internal energy at 298.15 K (Hartree): -423.022065
Enthalpy at 298.15 K (Hartree): -423.021121
Free energy at 298.15 K (Hartree): -423.069408
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1865.8208278931
Atomization energy at 298.15 K (kcal/mol): -1876.053617156
Atomization enthalpy at 298.15 K (kcal/mol): -1886.722525174
Atomization free energy at 298.15 K (kcal/mol): -1739.363959195