Molecule SMILES: CCN(C)CC(N)C#N
Rotational constants A, B, C (GHz): 3.02788, 0.78413, 0.75964
Dipole moment mu (Debye): 4.8807
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1633.4577
Zero-point vibrational energy (Hartree): 0.193376
Internal energy at 0 K (Hartree): -400.520687
Internal energy at 298.15 K (Hartree): -400.509783
Enthalpy at 298.15 K (Hartree): -400.508839
Free energy at 298.15 K (Hartree): -400.557191
Heat capacity at 298.15 K (cal/mol K): 38.926
Atomization energy at 0 K (kcal/mol): -1998.567846807
Atomization energy at 298.15 K (kcal/mol): -2011.2774140931
Atomization enthalpy at 298.15 K (kcal/mol): -2023.725310126
Atomization free energy at 298.15 K (kcal/mol): -1851.494797423