Molecule SMILES: CC(O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.26317, 1.79066, 1.26813
Dipole moment mu (Debye): 3.0948
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1008.3858
Zero-point vibrational energy (Hartree): 0.126389
Internal energy at 0 K (Hartree): -383.71275
Internal energy at 298.15 K (Hartree): -383.703435
Enthalpy at 298.15 K (Hartree): -383.702491
Free energy at 298.15 K (Hartree): -383.747488
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1569.2594469841
Atomization energy at 298.15 K (kcal/mol): -1577.634809607
Atomization enthalpy at 298.15 K (kcal/mol): -1586.525357119
Atomization free energy at 298.15 K (kcal/mol): -1464.045012954