Molecule SMILES: C#CC(CO)(CO)CO
Rotational constants A, B, C (GHz): 1.80353, 1.4221, 1.14129
Dipole moment mu (Debye): 3.1209
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1194.5706
Zero-point vibrational energy (Hartree): 0.156869
Internal energy at 0 K (Hartree): -460.107374
Internal energy at 298.15 K (Hartree): -460.097079
Enthalpy at 298.15 K (Hartree): -460.096135
Free energy at 298.15 K (Hartree): -460.142268
Heat capacity at 298.15 K (cal/mol K): 38.163
Atomization energy at 0 K (kcal/mol): -1776.0230349751
Atomization energy at 298.15 K (kcal/mol): -1786.44909701
Atomization enthalpy at 298.15 K (kcal/mol): -1797.118005028
Atomization free energy at 298.15 K (kcal/mol): -1648.1523885