Molecule SMILES: CC(O)C(O)(CO)C#C
Rotational constants A, B, C (GHz): 1.81394, 1.44328, 1.2034
Dipole moment mu (Debye): 1.256
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1177.0964
Zero-point vibrational energy (Hartree): 0.155277
Internal energy at 0 K (Hartree): -460.118963
Internal energy at 298.15 K (Hartree): -460.108436
Enthalpy at 298.15 K (Hartree): -460.107492
Free energy at 298.15 K (Hartree): -460.153875
Heat capacity at 298.15 K (cal/mol K): 39.327
Atomization energy at 0 K (kcal/mol): -1783.2952367761
Atomization energy at 298.15 K (kcal/mol): -1793.575716723
Atomization enthalpy at 298.15 K (kcal/mol): -1804.244624741
Atomization free energy at 298.15 K (kcal/mol): -1655.435885463