Molecule SMILES: CC#CC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.83162, 0.9391, 0.83692
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1495.1788
Zero-point vibrational energy (Hartree): 0.153856
Internal energy at 0 K (Hartree): -423.022903
Internal energy at 298.15 K (Hartree): -423.011551
Enthalpy at 298.15 K (Hartree): -423.010607
Free energy at 298.15 K (Hartree): -423.06185
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -1859.6925749991
Atomization energy at 298.15 K (kcal/mol): -1869.45598753
Atomization enthalpy at 298.15 K (kcal/mol): -1880.124895548
Atomization free energy at 298.15 K (kcal/mol): -1734.621246173