Molecule SMILES: CC(CC(O)CO)C#C
Rotational constants A, B, C (GHz): 2.71794, 0.82043, 0.73454
Dipole moment mu (Debye): 2.5379
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1629.9731
Zero-point vibrational energy (Hartree): 0.17946
Internal energy at 0 K (Hartree): -424.190803
Internal energy at 298.15 K (Hartree): -424.180022
Enthalpy at 298.15 K (Hartree): -424.179078
Free energy at 298.15 K (Hartree): -424.226984
Heat capacity at 298.15 K (cal/mol K): 39.476
Atomization energy at 0 K (kcal/mol): -1964.7087161851
Atomization energy at 298.15 K (kcal/mol): -1976.607541843
Atomization enthalpy at 298.15 K (kcal/mol): -1988.4624418711
Atomization free energy at 298.15 K (kcal/mol): -1824.530735693