Molecule SMILES: C#CC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.13849, 1.37029, 1.02147
Dipole moment mu (Debye): 0.5365
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1068
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1163.4197
Zero-point vibrational energy (Hartree): 0.083746
Internal energy at 0 K (Hartree): -419.357399
Internal energy at 298.15 K (Hartree): -419.347933
Enthalpy at 298.15 K (Hartree): -419.346989
Free energy at 298.15 K (Hartree): -419.392499
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1443.110685205
Atomization energy at 298.15 K (kcal/mol): -1448.726263246
Atomization enthalpy at 298.15 K (kcal/mol): -1455.837195234
Atomization free energy at 298.15 K (kcal/mol): -1355.738214572