Molecule SMILES: CCN(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.52764, 1.06181, 0.89102
Dipole moment mu (Debye): 4.8782
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1376.5778
Zero-point vibrational energy (Hartree): 0.156161
Internal energy at 0 K (Hartree): -419.208095
Internal energy at 298.15 K (Hartree): -419.197614
Enthalpy at 298.15 K (Hartree): -419.19667
Free energy at 298.15 K (Hartree): -419.24431
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1815.0271118881
Atomization energy at 298.15 K (kcal/mol): -1825.336457249
Atomization enthalpy at 298.15 K (kcal/mol): -1836.005365267
Atomization free energy at 298.15 K (kcal/mol): -1687.881238308