Molecule SMILES: CC#CCC(O)CC=O
Rotational constants A, B, C (GHz): 5.3864, 0.54788, 0.53065
Dipole moment mu (Debye): 3.4587
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 2074.2589
Zero-point vibrational energy (Hartree): 0.154647
Internal energy at 0 K (Hartree): -423.009331
Internal energy at 298.15 K (Hartree): -422.998097
Enthalpy at 298.15 K (Hartree): -422.997153
Free energy at 298.15 K (Hartree): -423.048177
Heat capacity at 298.15 K (cal/mol K): 37.435
Atomization energy at 0 K (kcal/mol): -1851.176022851
Atomization energy at 298.15 K (kcal/mol): -1861.013481444
Atomization enthalpy at 298.15 K (kcal/mol): -1871.6823894621
Atomization free energy at 298.15 K (kcal/mol): -1726.0413156161