Molecule SMILES: CCCC(O)C#CC
Rotational constants A, B, C (GHz): 4.37696, 0.79146, 0.69977
Dipole moment mu (Debye): 1.814
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1671.184
Zero-point vibrational energy (Hartree): 0.174022
Internal energy at 0 K (Hartree): -348.986255
Internal energy at 298.15 K (Hartree): -348.975627
Enthalpy at 298.15 K (Hartree): -348.974683
Free energy at 298.15 K (Hartree): -349.023531
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -1876.8769089641
Atomization energy at 298.15 K (kcal/mol): -1887.983190755
Atomization enthalpy at 298.15 K (kcal/mol): -1899.245722287
Atomization free energy at 298.15 K (kcal/mol): -1746.769192904