Molecule SMILES: CC(=O)C(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.27967, 1.35179, 0.99523
Dipole moment mu (Debye): 4.9283
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1183.1835
Zero-point vibrational energy (Hartree): 0.107532
Internal energy at 0 K (Hartree): -457.750764
Internal energy at 298.15 K (Hartree): -457.740866
Enthalpy at 298.15 K (Hartree): -457.739922
Free energy at 298.15 K (Hartree): -457.786849
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1552.9322903131
Atomization energy at 298.15 K (kcal/mol): -1560.053262445
Atomization enthalpy at 298.15 K (kcal/mol): -1568.350186443
Atomization free energy at 298.15 K (kcal/mol): -1452.550930601