Molecule SMILES: CC(O)(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 2.55061, 1.17981, 1.04393
Dipole moment mu (Debye): 2.9597
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1212.4485
Zero-point vibrational energy (Hartree): 0.131207
Internal energy at 0 K (Hartree): -458.931226
Internal energy at 298.15 K (Hartree): -458.920868
Enthalpy at 298.15 K (Hartree): -458.919924
Free energy at 298.15 K (Hartree): -458.967106
Heat capacity at 298.15 K (cal/mol K): 37.122
Atomization energy at 0 K (kcal/mol): -1665.8311995571
Atomization energy at 298.15 K (kcal/mol): -1674.440623037
Atomization enthalpy at 298.15 K (kcal/mol): -1683.923539045
Atomization free energy at 298.15 K (kcal/mol): -1551.950238728