Molecule SMILES: CC(O)(CO)C#CC#N
Rotational constants A, B, C (GHz): 3.84947, 0.70877, 0.68218
Dipole moment mu (Debye): 5.8154
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1630.3991
Zero-point vibrational energy (Hartree): 0.121782
Internal energy at 0 K (Hartree): -437.864109
Internal energy at 298.15 K (Hartree): -437.854279
Enthalpy at 298.15 K (Hartree): -437.853335
Free energy at 298.15 K (Hartree): -437.899082
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1611.7863594231
Atomization energy at 298.15 K (kcal/mol): -1619.838554911
Atomization enthalpy at 298.15 K (kcal/mol): -1628.728474914
Atomization free energy at 298.15 K (kcal/mol): -1503.9696455701