Molecule SMILES: OC(C#C)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.08228, 1.28421, 0.96425
Dipole moment mu (Debye): 3.2945
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1224.6004
Zero-point vibrational energy (Hartree): 0.107183
Internal energy at 0 K (Hartree): -457.72982
Internal energy at 298.15 K (Hartree): -457.719895
Enthalpy at 298.15 K (Hartree): -457.718951
Free energy at 298.15 K (Hartree): -457.765478
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1539.7897418171
Atomization energy at 298.15 K (kcal/mol): -1546.8937712061
Atomization enthalpy at 298.15 K (kcal/mol): -1555.1906952041
Atomization free energy at 298.15 K (kcal/mol): -1439.140435762