Molecule SMILES: CC(=O)C(CC=O)C#C
Rotational constants A, B, C (GHz): 2.14668, 1.13092, 0.83121
Dipole moment mu (Debye): 3.7026
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1383.5838
Zero-point vibrational energy (Hartree): 0.130541
Internal energy at 0 K (Hartree): -421.818479
Internal energy at 298.15 K (Hartree): -421.808015
Enthalpy at 298.15 K (Hartree): -421.80707
Free energy at 298.15 K (Hartree): -421.855956
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1731.7572950971
Atomization energy at 298.15 K (kcal/mol): -1740.3008301321
Atomization enthalpy at 298.15 K (kcal/mol): -1749.783118631
Atomization free energy at 298.15 K (kcal/mol): -1619.1344898131