Molecule SMILES: CCN(C)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.58754, 0.98991, 0.84616
Dipole moment mu (Debye): 4.2491
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1433.9669
Zero-point vibrational energy (Hartree): 0.156375
Internal energy at 0 K (Hartree): -419.21038
Internal energy at 298.15 K (Hartree): -419.199882
Enthalpy at 298.15 K (Hartree): -419.198938
Free energy at 298.15 K (Hartree): -419.247472
Heat capacity at 298.15 K (cal/mol K): 35.984
Atomization energy at 0 K (kcal/mol): -1816.460969953
Atomization energy at 298.15 K (kcal/mol): -1826.7596476611
Atomization enthalpy at 298.15 K (kcal/mol): -1837.428555679
Atomization free energy at 298.15 K (kcal/mol): -1689.8654217661