Molecule SMILES: CC(COCC#C)C=O
Rotational constants A, B, C (GHz): 4.35169, 0.65175, 0.58646
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1840.3698
Zero-point vibrational energy (Hartree): 0.154506
Internal energy at 0 K (Hartree): -422.987975
Internal energy at 298.15 K (Hartree): -422.97731
Enthalpy at 298.15 K (Hartree): -422.976366
Free energy at 298.15 K (Hartree): -423.024999
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -1837.7749406471
Atomization energy at 298.15 K (kcal/mol): -1847.969451861
Atomization enthalpy at 298.15 K (kcal/mol): -1858.638359879
Atomization free energy at 298.15 K (kcal/mol): -1711.496912014