Molecule SMILES: CC(O)C(O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.71263, 1.60952, 1.32056
Dipole moment mu (Debye): 2.7762
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1103.6927
Zero-point vibrational energy (Hartree): 0.13057
Internal energy at 0 K (Hartree): -458.927788
Internal energy at 298.15 K (Hartree): -458.917389
Enthalpy at 298.15 K (Hartree): -458.916445
Free energy at 298.15 K (Hartree): -458.962878
Heat capacity at 298.15 K (cal/mol K): 37.276
Atomization energy at 0 K (kcal/mol): -1663.6738236151
Atomization energy at 298.15 K (kcal/mol): -1672.2575192261
Atomization enthalpy at 298.15 K (kcal/mol): -1681.7404352341
Atomization free energy at 298.15 K (kcal/mol): -1549.297130676