Molecule SMILES: CC(C)(C#CC=O)OC
Rotational constants A, B, C (GHz): 3.63067, 0.70365, 0.67913
Dipole moment mu (Debye): 4.029
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1724.4646
Zero-point vibrational energy (Hartree): 0.154343
Internal energy at 0 K (Hartree): -422.992998
Internal energy at 298.15 K (Hartree): -422.981957
Enthalpy at 298.15 K (Hartree): -422.981013
Free energy at 298.15 K (Hartree): -423.030416
Heat capacity at 298.15 K (cal/mol K): 37.729
Atomization energy at 0 K (kcal/mol): -1840.9269183541
Atomization energy at 298.15 K (kcal/mol): -1850.8854861841
Atomization enthalpy at 298.15 K (kcal/mol): -1861.554394202
Atomization free energy at 298.15 K (kcal/mol): -1714.896128267