Molecule SMILES: CC(C)(CC(=O)C#C)O
Rotational constants A, B, C (GHz): 3.22274, 0.94312, 0.86868
Dipole moment mu (Debye): 3.4818
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1404.8942
Zero-point vibrational energy (Hartree): 0.154698
Internal energy at 0 K (Hartree): -423.015558
Internal energy at 298.15 K (Hartree): -423.005292
Enthalpy at 298.15 K (Hartree): -423.004348
Free energy at 298.15 K (Hartree): -423.050822
Heat capacity at 298.15 K (cal/mol K): 38.001
Atomization energy at 0 K (kcal/mol): -1855.0835213941
Atomization energy at 298.15 K (kcal/mol): -1865.528408699
Atomization enthalpy at 298.15 K (kcal/mol): -1876.197316717
Atomization free energy at 298.15 K (kcal/mol): -1727.701076921