Molecule SMILES: COC(=O)CC#CC#C
Rotational constants A, B, C (GHz): 7.77712, 0.57627, 0.5401
Dipole moment mu (Debye): 2.3427
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1942.3705
Zero-point vibrational energy (Hartree): 0.109096
Internal energy at 0 K (Hartree): -420.602497
Internal energy at 298.15 K (Hartree): -420.592602
Enthalpy at 298.15 K (Hartree): -420.591657
Free energy at 298.15 K (Hartree): -420.638995
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1596.5692661731
Atomization energy at 298.15 K (kcal/mol): -1603.692748341
Atomization enthalpy at 298.15 K (kcal/mol): -1611.98904483
Atomization free energy at 298.15 K (kcal/mol): -1496.7030913501