Molecule SMILES: CC(CC=O)(C#N)C#N
Rotational constants A, B, C (GHz): 2.24704, 1.1901, 0.96976
Dipole moment mu (Debye): 2.071
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1228.7355
Zero-point vibrational energy (Hartree): 0.10961
Internal energy at 0 K (Hartree): -416.832349
Internal energy at 298.15 K (Hartree): -416.822706
Enthalpy at 298.15 K (Hartree): -416.821762
Free energy at 298.15 K (Hartree): -416.867611
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1579.9283550021
Atomization energy at 298.15 K (kcal/mol): -1587.209341929
Atomization enthalpy at 298.15 K (kcal/mol): -1595.506265927
Atomization free energy at 298.15 K (kcal/mol): -1478.926388889