Molecule SMILES: CC#CC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.51899, 0.97279, 0.84565
Dipole moment mu (Debye): 3.4091
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1428.2903
Zero-point vibrational energy (Hartree): 0.121047
Internal energy at 0 K (Hartree): -437.858605
Internal energy at 298.15 K (Hartree): -437.848273
Enthalpy at 298.15 K (Hartree): -437.847328
Free energy at 298.15 K (Hartree): -437.895952
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1608.3325498871
Atomization energy at 298.15 K (kcal/mol): -1616.069735857
Atomization enthalpy at 298.15 K (kcal/mol): -1624.9590283511
Atomization free energy at 298.15 K (kcal/mol): -1502.0055424001