Molecule SMILES: CC(O)C(O)C#CC#N
Rotational constants A, B, C (GHz): 3.55612, 0.74143, 0.63331
Dipole moment mu (Debye): 5.0768
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1681.8651
Zero-point vibrational energy (Hartree): 0.121508
Internal energy at 0 K (Hartree): -437.862683
Internal energy at 298.15 K (Hartree): -437.852588
Enthalpy at 298.15 K (Hartree): -437.851644
Free energy at 298.15 K (Hartree): -437.898235
Heat capacity at 298.15 K (cal/mol K): 35.385
Atomization energy at 0 K (kcal/mol): -1610.8915315891
Atomization energy at 298.15 K (kcal/mol): -1618.7774371921
Atomization enthalpy at 298.15 K (kcal/mol): -1627.667357195
Atomization free energy at 298.15 K (kcal/mol): -1503.438145447