Molecule SMILES: CC#CC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.66444, 0.93095, 0.74542
Dipole moment mu (Debye): 5.827
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1498.486
Zero-point vibrational energy (Hartree): 0.107797
Internal energy at 0 K (Hartree): -457.753479
Internal energy at 298.15 K (Hartree): -457.743376
Enthalpy at 298.15 K (Hartree): -457.742431
Free energy at 298.15 K (Hartree): -457.79103
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1554.6359772481
Atomization energy at 298.15 K (kcal/mol): -1561.628310035
Atomization enthalpy at 298.15 K (kcal/mol): -1569.9246065241
Atomization free energy at 298.15 K (kcal/mol): -1455.17454573