Molecule SMILES: COCC(=O)C#CCO
Rotational constants A, B, C (GHz): 5.27406, 0.53563, 0.49074
Dipole moment mu (Debye): 5.6398
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 2171.6401
Zero-point vibrational energy (Hartree): 0.131506
Internal energy at 0 K (Hartree): -458.915019
Internal energy at 298.15 K (Hartree): -458.904194
Enthalpy at 298.15 K (Hartree): -458.90325
Free energy at 298.15 K (Hartree): -458.953485
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1655.661161194
Atomization energy at 298.15 K (kcal/mol): -1663.977537971
Atomization enthalpy at 298.15 K (kcal/mol): -1673.460453979
Atomization free energy at 298.15 K (kcal/mol): -1543.402938639