Molecule SMILES: CC(O)CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.24782, 0.99123, 0.81133
Dipole moment mu (Debye): 1.6069
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1479.0038
Zero-point vibrational energy (Hartree): 0.15473
Internal energy at 0 K (Hartree): -385.816063
Internal energy at 298.15 K (Hartree): -385.805377
Enthalpy at 298.15 K (Hartree): -385.804433
Free energy at 298.15 K (Hartree): -385.852171
Heat capacity at 298.15 K (cal/mol K): 38.939
Atomization energy at 0 K (kcal/mol): -1866.574466202
Atomization energy at 298.15 K (kcal/mol): -1876.756427236
Atomization enthalpy at 298.15 K (kcal/mol): -1887.425335254
Atomization free energy at 298.15 K (kcal/mol): -1739.977662997