Molecule SMILES: COC(C#C)C(C)C=O
Rotational constants A, B, C (GHz): 2.21357, 1.21919, 0.82753
Dipole moment mu (Debye): 3.03
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1387.6914
Zero-point vibrational energy (Hartree): 0.154168
Internal energy at 0 K (Hartree): -422.986616
Internal energy at 298.15 K (Hartree): -422.975796
Enthalpy at 298.15 K (Hartree): -422.974852
Free energy at 298.15 K (Hartree): -423.023267
Heat capacity at 298.15 K (cal/mol K): 37.43
Atomization energy at 0 K (kcal/mol): -1836.9221559161
Atomization energy at 298.15 K (kcal/mol): -1847.019403235
Atomization enthalpy at 298.15 K (kcal/mol): -1857.688311253
Atomization free energy at 298.15 K (kcal/mol): -1710.410066426