Molecule SMILES: C(CO)C#CC#CC=O
Rotational constants A, B, C (GHz): 15.81541, 0.37315, 0.36621
Dipole moment mu (Debye): 5.0335
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 2753.1175
Zero-point vibrational energy (Hartree): 0.109705
Internal energy at 0 K (Hartree): -420.578136
Internal energy at 298.15 K (Hartree): -420.567939
Enthalpy at 298.15 K (Hartree): -420.566994
Free energy at 298.15 K (Hartree): -420.615851
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1581.282519424
Atomization energy at 298.15 K (kcal/mol): -1588.2164938741
Atomization enthalpy at 298.15 K (kcal/mol): -1596.512790363
Atomization free energy at 298.15 K (kcal/mol): -1482.1800230541