Molecule SMILES: CC#CC(O)C(O)CO
Rotational constants A, B, C (GHz): 3.23338, 0.76774, 0.6514
Dipole moment mu (Debye): 0.9963
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1724.8104
Zero-point vibrational energy (Hartree): 0.15532
Internal energy at 0 K (Hartree): -460.122286
Internal energy at 298.15 K (Hartree): -460.110891
Enthalpy at 298.15 K (Hartree): -460.109947
Free energy at 298.15 K (Hartree): -460.161204
Heat capacity at 298.15 K (cal/mol K): 38.912
Atomization energy at 0 K (kcal/mol): -1785.3804491831
Atomization energy at 298.15 K (kcal/mol): -1795.116251318
Atomization enthalpy at 298.15 K (kcal/mol): -1805.785159336
Atomization free energy at 298.15 K (kcal/mol): -1660.034898924