Molecule SMILES: O=CC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 3.8887, 0.71435, 0.62866
Dipole moment mu (Debye): 2.4573
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1667.3503
Zero-point vibrational energy (Hartree): 0.085923
Internal energy at 0 K (Hartree): -456.512578
Internal energy at 298.15 K (Hartree): -456.503684
Enthalpy at 298.15 K (Hartree): -456.50274
Free energy at 298.15 K (Hartree): -456.548404
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1403.8110515531
Atomization energy at 298.15 K (kcal/mol): -1409.784937233
Atomization enthalpy at 298.15 K (kcal/mol): -1416.895869221
Atomization free energy at 298.15 K (kcal/mol): -1316.638128782