Molecule SMILES: OC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.30206, 1.52758, 1.18683
Dipole moment mu (Debye): 4.2346
Isotropic polarizability alpha (Bohr^3): 59.18
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 962.219
Zero-point vibrational energy (Hartree): 0.079705
Internal energy at 0 K (Hartree): -418.448865
Internal energy at 298.15 K (Hartree): -418.440635
Enthalpy at 298.15 K (Hartree): -418.439691
Free energy at 298.15 K (Hartree): -418.482187
Heat capacity at 298.15 K (cal/mol K): 28.31
Atomization energy at 0 K (kcal/mol): -1267.6786215841
Atomization energy at 298.15 K (kcal/mol): -1273.179992987
Atomization enthalpy at 298.15 K (kcal/mol): -1279.698556479
Atomization free energy at 298.15 K (kcal/mol): -1188.061534682