Molecule SMILES: CC#CC(=O)OC(C)C
Rotational constants A, B, C (GHz): 3.66516, 0.71475, 0.65459
Dipole moment mu (Debye): 2.2224
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1806.5177
Zero-point vibrational energy (Hartree): 0.155401
Internal energy at 0 K (Hartree): -423.046618
Internal energy at 298.15 K (Hartree): -423.035675
Enthalpy at 298.15 K (Hartree): -423.034731
Free energy at 298.15 K (Hartree): -423.085258
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -1874.5739509341
Atomization energy at 298.15 K (kcal/mol): -1884.5940146461
Atomization enthalpy at 298.15 K (kcal/mol): -1895.2629226641
Atomization free energy at 298.15 K (kcal/mol): -1749.3099768451