Molecule SMILES: C#CC(=O)C(CO)CO
Rotational constants A, B, C (GHz): 2.48076, 1.09483, 0.82748
Dipole moment mu (Debye): 0.9331
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1356.0604
Zero-point vibrational energy (Hartree): 0.132818
Internal energy at 0 K (Hartree): -458.926521
Internal energy at 298.15 K (Hartree): -458.916462
Enthalpy at 298.15 K (Hartree): -458.915518
Free energy at 298.15 K (Hartree): -458.962286
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1662.8787697121
Atomization energy at 298.15 K (kcal/mol): -1671.675818383
Atomization enthalpy at 298.15 K (kcal/mol): -1681.158734391
Atomization free energy at 298.15 K (kcal/mol): -1548.925645348