Molecule SMILES: CCC(=O)C#CC#CC
Rotational constants A, B, C (GHz): 7.36902, 0.47917, 0.45368
Dipole moment mu (Debye): 3.997
Isotropic polarizability alpha (Bohr^3): 102.41
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 2397.523
Zero-point vibrational energy (Hartree): 0.132121
Internal energy at 0 K (Hartree): -384.673254
Internal energy at 298.15 K (Hartree): -384.662454
Enthalpy at 298.15 K (Hartree): -384.661509
Free energy at 298.15 K (Hartree): -384.712775
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1777.303153335
Atomization energy at 298.15 K (kcal/mol): -1785.6364728551
Atomization enthalpy at 298.15 K (kcal/mol): -1795.118761354
Atomization free energy at 298.15 K (kcal/mol): -1666.219000119