Molecule SMILES: CCC#CC(=O)CC
Rotational constants A, B, C (GHz): 5.19635, 0.78533, 0.69386
Dipole moment mu (Debye): 3.5498
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1650.9158
Zero-point vibrational energy (Hartree): 0.150747
Internal energy at 0 K (Hartree): -347.807845
Internal energy at 298.15 K (Hartree): -347.797844
Enthalpy at 298.15 K (Hartree): -347.796899
Free energy at 298.15 K (Hartree): -347.846483
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1765.265648188
Atomization energy at 298.15 K (kcal/mol): -1774.9882726341
Atomization enthalpy at 298.15 K (kcal/mol): -1785.064184647
Atomization free energy at 298.15 K (kcal/mol): -1649.383561158