Molecule SMILES: CCC(=O)CC#CC#C
Rotational constants A, B, C (GHz): 7.00668, 0.56192, 0.52584
Dipole moment mu (Debye): 2.9909
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 2043.8424
Zero-point vibrational energy (Hartree): 0.131502
Internal energy at 0 K (Hartree): -384.659861
Internal energy at 298.15 K (Hartree): -384.649464
Enthalpy at 298.15 K (Hartree): -384.64852
Free energy at 298.15 K (Hartree): -384.697063
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1768.898925298
Atomization energy at 298.15 K (kcal/mol): -1777.485130945
Atomization enthalpy at 298.15 K (kcal/mol): -1786.968046953
Atomization free energy at 298.15 K (kcal/mol): -1656.359578711