Molecule SMILES: CC(=O)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.28521, 1.2866, 1.02366
Dipole moment mu (Debye): 2.3938
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1200.9422
Zero-point vibrational energy (Hartree): 0.107415
Internal energy at 0 K (Hartree): -457.747129
Internal energy at 298.15 K (Hartree): -457.737116
Enthalpy at 298.15 K (Hartree): -457.736172
Free energy at 298.15 K (Hartree): -457.783099
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1550.651295098
Atomization energy at 298.15 K (kcal/mol): -1557.700103695
Atomization enthalpy at 298.15 K (kcal/mol): -1565.997027693
Atomization free energy at 298.15 K (kcal/mol): -1450.197771851