Molecule SMILES: CCC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.00552, 1.46804, 1.08017
Dipole moment mu (Debye): 2.9324
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1099.6258
Zero-point vibrational energy (Hartree): 0.12667
Internal energy at 0 K (Hartree): -383.722307
Internal energy at 298.15 K (Hartree): -383.71307
Enthalpy at 298.15 K (Hartree): -383.712126
Free energy at 298.15 K (Hartree): -383.757124
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1575.2565504971
Atomization energy at 298.15 K (kcal/mol): -1583.680858822
Atomization enthalpy at 298.15 K (kcal/mol): -1592.571406334
Atomization free energy at 298.15 K (kcal/mol): -1470.091689678