Molecule SMILES: OC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.47689, 1.91889, 1.3277
Dipole moment mu (Debye): 1.4103
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.1134
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 907.8809
Zero-point vibrational energy (Hartree): 0.079562
Internal energy at 0 K (Hartree): -418.442739
Internal energy at 298.15 K (Hartree): -418.434313
Enthalpy at 298.15 K (Hartree): -418.433369
Free energy at 298.15 K (Hartree): -418.476176
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1263.8345014501
Atomization energy at 298.15 K (kcal/mol): -1269.212881089
Atomization enthalpy at 298.15 K (kcal/mol): -1275.7314445811
Atomization free energy at 298.15 K (kcal/mol): -1184.2895780831