Molecule SMILES: CC(O)C(C)(C=O)C#C
Rotational constants A, B, C (GHz): 1.9988, 1.40961, 1.26724
Dipole moment mu (Debye): 2.3696
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1147.3604
Zero-point vibrational energy (Hartree): 0.154877
Internal energy at 0 K (Hartree): -423.004699
Internal energy at 298.15 K (Hartree): -422.994343
Enthalpy at 298.15 K (Hartree): -422.993399
Free energy at 298.15 K (Hartree): -423.039386
Heat capacity at 298.15 K (cal/mol K): 38.235
Atomization energy at 0 K (kcal/mol): -1848.2694011631
Atomization energy at 298.15 K (kcal/mol): -1858.6578126581
Atomization enthalpy at 298.15 K (kcal/mol): -1869.326720676
Atomization free energy at 298.15 K (kcal/mol): -1720.524883997