Molecule SMILES: CC#CC(C)OC(C)=O
Rotational constants A, B, C (GHz): 3.1867, 0.75635, 0.66854
Dipole moment mu (Debye): 2.2255
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1749.804
Zero-point vibrational energy (Hartree): 0.154881
Internal energy at 0 K (Hartree): -423.04771
Internal energy at 298.15 K (Hartree): -423.036459
Enthalpy at 298.15 K (Hartree): -423.035515
Free energy at 298.15 K (Hartree): -423.087118
Heat capacity at 298.15 K (cal/mol K): 37.337
Atomization energy at 0 K (kcal/mol): -1875.2591907621
Atomization energy at 298.15 K (kcal/mol): -1885.085981702
Atomization enthalpy at 298.15 K (kcal/mol): -1895.75488972
Atomization free energy at 298.15 K (kcal/mol): -1750.477143585