Molecule SMILES: CCN(CC)C(=O)C#N
Rotational constants A, B, C (GHz): 1.96468, 1.37536, 0.91754
Dipole moment mu (Debye): 5.2424
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1321.9602
Zero-point vibrational energy (Hartree): 0.157884
Internal energy at 0 K (Hartree): -419.249085
Internal energy at 298.15 K (Hartree): -419.238801
Enthalpy at 298.15 K (Hartree): -419.237857
Free energy at 298.15 K (Hartree): -419.285164
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -1840.748705798
Atomization energy at 298.15 K (kcal/mol): -1851.1816704321
Atomization enthalpy at 298.15 K (kcal/mol): -1861.85057845
Atomization free energy at 298.15 K (kcal/mol): -1713.517490994