Molecule SMILES: CC(O)CC(C)C#N
Rotational constants A, B, C (GHz): 2.94235, 1.21127, 1.05892
Dipole moment mu (Debye): 4.8931
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1211.756
Zero-point vibrational energy (Hartree): 0.163615
Internal energy at 0 K (Hartree): -365.088524
Internal energy at 298.15 K (Hartree): -365.078903
Enthalpy at 298.15 K (Hartree): -365.077959
Free energy at 298.15 K (Hartree): -365.122994
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1792.4474555411
Atomization energy at 298.15 K (kcal/mol): -1803.296458642
Atomization enthalpy at 298.15 K (kcal/mol): -1813.965994169
Atomization free energy at 298.15 K (kcal/mol): -1666.956323194