Molecule SMILES: CN(C)CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.02305, 1.19075, 0.784
Dipole moment mu (Debye): 2.4519
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1443.1623
Zero-point vibrational energy (Hartree): 0.156455
Internal energy at 0 K (Hartree): -419.20827
Internal energy at 298.15 K (Hartree): -419.197944
Enthalpy at 298.15 K (Hartree): -419.197
Free energy at 298.15 K (Hartree): -419.244652
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1815.1369259631
Atomization energy at 298.15 K (kcal/mol): -1825.5435352191
Atomization enthalpy at 298.15 K (kcal/mol): -1836.212443237
Atomization free energy at 298.15 K (kcal/mol): -1688.095846386