Molecule SMILES: CC#CC(CCO)C=O
Rotational constants A, B, C (GHz): 2.2473, 0.77845, 0.59997
Dipole moment mu (Debye): 1.5662
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1843.7663
Zero-point vibrational energy (Hartree): 0.155016
Internal energy at 0 K (Hartree): -423.004714
Internal energy at 298.15 K (Hartree): -422.993325
Enthalpy at 298.15 K (Hartree): -422.992381
Free energy at 298.15 K (Hartree): -423.044765
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -1848.278813798
Atomization energy at 298.15 K (kcal/mol): -1858.0190084961
Atomization enthalpy at 298.15 K (kcal/mol): -1868.6879165141
Atomization free energy at 298.15 K (kcal/mol): -1723.9002549081