Molecule SMILES: CC(=O)C#CC(C)(C)O
Rotational constants A, B, C (GHz): 3.24379, 0.71874, 0.67755
Dipole moment mu (Debye): 3.4148
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1750.938
Zero-point vibrational energy (Hartree): 0.15403
Internal energy at 0 K (Hartree): -423.020365
Internal energy at 298.15 K (Hartree): -423.009221
Enthalpy at 298.15 K (Hartree): -423.008277
Free energy at 298.15 K (Hartree): -423.0578
Heat capacity at 298.15 K (cal/mol K): 38.899
Atomization energy at 0 K (kcal/mol): -1858.0999571571
Atomization energy at 298.15 K (kcal/mol): -1867.9938915601
Atomization enthalpy at 298.15 K (kcal/mol): -1878.662799578
Atomization free energy at 298.15 K (kcal/mol): -1732.079834723