Molecule SMILES: CC(O)(CO)C#C
Rotational constants A, B, C (GHz): 4.2202, 1.86552, 1.76295
Dipole moment mu (Debye): 2.0516
Isotropic polarizability alpha (Bohr^3): 58.82
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 780.1821
Zero-point vibrational energy (Hartree): 0.121833
Internal energy at 0 K (Hartree): -345.61476
Internal energy at 298.15 K (Hartree): -345.606416
Enthalpy at 298.15 K (Hartree): -345.605472
Free energy at 298.15 K (Hartree): -345.646596
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1411.617891022
Atomization energy at 298.15 K (kcal/mol): -1419.713384631
Atomization enthalpy at 298.15 K (kcal/mol): -1428.011563647
Atomization free energy at 298.15 K (kcal/mol): -1313.709544279