Molecule SMILES: CC#CC(=O)CCC=O
Rotational constants A, B, C (GHz): 4.38774, 0.56414, 0.51
Dipole moment mu (Debye): 4.7691
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 2083.0772
Zero-point vibrational energy (Hartree): 0.131257
Internal energy at 0 K (Hartree): -421.830364
Internal energy at 298.15 K (Hartree): -421.81964
Enthalpy at 298.15 K (Hartree): -421.818696
Free energy at 298.15 K (Hartree): -421.870256
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -1739.215239562
Atomization energy at 298.15 K (kcal/mol): -1747.595622257
Atomization enthalpy at 298.15 K (kcal/mol): -1757.078538265
Atomization free energy at 298.15 K (kcal/mol): -1628.107868513