Molecule SMILES: CC#CC(=O)C(C)CO
Rotational constants A, B, C (GHz): 3.43154, 0.74052, 0.65801
Dipole moment mu (Debye): 2.1456
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1742.2116
Zero-point vibrational energy (Hartree): 0.155265
Internal energy at 0 K (Hartree): -423.017149
Internal energy at 298.15 K (Hartree): -423.005902
Enthalpy at 298.15 K (Hartree): -423.004958
Free energy at 298.15 K (Hartree): -423.055724
Heat capacity at 298.15 K (cal/mol K): 37.749
Atomization energy at 0 K (kcal/mol): -1856.0818882131
Atomization energy at 298.15 K (kcal/mol): -1865.911189189
Atomization enthalpy at 298.15 K (kcal/mol): -1876.580097207
Atomization free energy at 298.15 K (kcal/mol): -1730.777126039