Molecule SMILES: CCN(C)C(CO)C#N
Rotational constants A, B, C (GHz): 2.26224, 1.17951, 0.90325
Dipole moment mu (Debye): 4.8596
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1369.3516
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -420.397052
Internal energy at 298.15 K (Hartree): -420.386486
Enthalpy at 298.15 K (Hartree): -420.385542
Free energy at 298.15 K (Hartree): -420.433155
Heat capacity at 298.15 K (cal/mol K): 37.702
Atomization energy at 0 K (kcal/mol): -1933.256710087
Atomization energy at 298.15 K (kcal/mol): -1945.2898226711
Atomization enthalpy at 298.15 K (kcal/mol): -1957.144722699
Atomization free energy at 298.15 K (kcal/mol): -1792.669593727