Molecule SMILES: CC#CCC(O)C#C
Rotational constants A, B, C (GHz): 6.80992, 0.824, 0.75989
Dipole moment mu (Debye): 1.1489
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1469.6658
Zero-point vibrational energy (Hartree): 0.126636
Internal energy at 0 K (Hartree): -346.539988
Internal energy at 298.15 K (Hartree): -346.530136
Enthalpy at 298.15 K (Hartree): -346.529192
Free energy at 298.15 K (Hartree): -346.576199
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1597.525589889
Atomization energy at 298.15 K (kcal/mol): -1605.5646076881
Atomization enthalpy at 298.15 K (kcal/mol): -1614.4551552
Atomization free energy at 298.15 K (kcal/mol): -1493.491500288