Molecule SMILES: CC(O)(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 1.92367, 1.59253, 1.28175
Dipole moment mu (Debye): 1.2895
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1424
Electronic spatial extent r2 (Bohr^2): 1067.836
Zero-point vibrational energy (Hartree): 0.107373
Internal energy at 0 K (Hartree): -457.737304
Internal energy at 298.15 K (Hartree): -457.727568
Enthalpy at 298.15 K (Hartree): -457.726624
Free energy at 298.15 K (Hartree): -457.7719
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1544.4860191731
Atomization energy at 298.15 K (kcal/mol): -1551.708647763
Atomization enthalpy at 298.15 K (kcal/mol): -1560.005571761
Atomization free energy at 298.15 K (kcal/mol): -1443.17029856