Molecule SMILES: CC#CC(C)(O)CO
Rotational constants A, B, C (GHz): 3.91375, 1.02642, 0.98244
Dipole moment mu (Debye): 2.7465
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1281.2209
Zero-point vibrational energy (Hartree): 0.150172
Internal energy at 0 K (Hartree): -384.91528
Internal energy at 298.15 K (Hartree): -384.905067
Enthalpy at 298.15 K (Hartree): -384.904123
Free energy at 298.15 K (Hartree): -384.951126
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -1696.0062248401
Atomization energy at 298.15 K (kcal/mol): -1705.595189869
Atomization enthalpy at 298.15 K (kcal/mol): -1715.671729391
Atomization free energy at 298.15 K (kcal/mol): -1578.11610901