Molecule SMILES: C#CC(CO)(CO)C#N
Rotational constants A, B, C (GHz): 1.67337, 1.60122, 1.15585
Dipole moment mu (Debye): 1.9576
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1141.0612
Zero-point vibrational energy (Hartree): 0.121689
Internal energy at 0 K (Hartree): -437.844263
Internal energy at 298.15 K (Hartree): -437.834357
Enthalpy at 298.15 K (Hartree): -437.833413
Free energy at 298.15 K (Hartree): -437.879231
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1599.3328158091
Atomization energy at 298.15 K (kcal/mol): -1607.3373206131
Atomization enthalpy at 298.15 K (kcal/mol): -1616.227240616
Atomization free energy at 298.15 K (kcal/mol): -1491.512964411