Molecule SMILES: CC(CC#N)C(=O)C#N
Rotational constants A, B, C (GHz): 3.75101, 0.87024, 0.76207
Dipole moment mu (Debye): 0.9312
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.3132
LUMO energy (Hartree): -0.1047
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1411.6113
Zero-point vibrational energy (Hartree): 0.110515
Internal energy at 0 K (Hartree): -416.84519
Internal energy at 298.15 K (Hartree): -416.835695
Enthalpy at 298.15 K (Hartree): -416.834751
Free energy at 298.15 K (Hartree): -416.880568
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1587.986198071
Atomization energy at 298.15 K (kcal/mol): -1595.36005633
Atomization enthalpy at 298.15 K (kcal/mol): -1603.656980328
Atomization free energy at 298.15 K (kcal/mol): -1487.057023002