Molecule SMILES: CC(=O)C(C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.72409, 1.54849, 1.35181
Dipole moment mu (Debye): 1.936
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1084.4915
Zero-point vibrational energy (Hartree): 0.109186
Internal energy at 0 K (Hartree): -416.845663
Internal energy at 298.15 K (Hartree): -416.835798
Enthalpy at 298.15 K (Hartree): -416.834854
Free energy at 298.15 K (Hartree): -416.881017
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1588.2830098281
Atomization energy at 298.15 K (kcal/mol): -1595.4246897571
Atomization enthalpy at 298.15 K (kcal/mol): -1603.721613755
Atomization free energy at 298.15 K (kcal/mol): -1487.338774543