Molecule SMILES: CC(C)(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.82552, 1.67775, 1.38525
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 979.6524
Zero-point vibrational energy (Hartree): 0.148805
Internal energy at 0 K (Hartree): -384.903731
Internal energy at 298.15 K (Hartree): -384.893698
Enthalpy at 298.15 K (Hartree): -384.892754
Free energy at 298.15 K (Hartree): -384.937621
Heat capacity at 298.15 K (cal/mol K): 36.828
Atomization energy at 0 K (kcal/mol): -1688.7591233991
Atomization energy at 298.15 K (kcal/mol): -1698.461040048
Atomization enthalpy at 298.15 K (kcal/mol): -1708.5375795701
Atomization free energy at 298.15 K (kcal/mol): -1569.641599965