Molecule SMILES: CC(CCO)C#CC=O
Rotational constants A, B, C (GHz): 3.37388, 0.56735, 0.50215
Dipole moment mu (Debye): 4.9287
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 2116.9995
Zero-point vibrational energy (Hartree): 0.155846
Internal energy at 0 K (Hartree): -423.000631
Internal energy at 298.15 K (Hartree): -422.989573
Enthalpy at 298.15 K (Hartree): -422.988629
Free energy at 298.15 K (Hartree): -423.039476
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1845.7166945511
Atomization energy at 298.15 K (kcal/mol): -1855.664594728
Atomization enthalpy at 298.15 K (kcal/mol): -1866.333502746
Atomization free energy at 298.15 K (kcal/mol): -1720.581359807