Molecule SMILES: COC(CC=O)C#CC
Rotational constants A, B, C (GHz): 2.34455, 0.8165, 0.62561
Dipole moment mu (Debye): 3.8282
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1773.5072
Zero-point vibrational energy (Hartree): 0.154555
Internal energy at 0 K (Hartree): -422.998636
Internal energy at 298.15 K (Hartree): -422.987416
Enthalpy at 298.15 K (Hartree): -422.986472
Free energy at 298.15 K (Hartree): -423.037455
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1844.464814096
Atomization energy at 298.15 K (kcal/mol): -1854.311057815
Atomization enthalpy at 298.15 K (kcal/mol): -1864.979965833
Atomization free energy at 298.15 K (kcal/mol): -1719.3131641181