Molecule SMILES: CCNCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.74499, 0.8857, 0.74537
Dipole moment mu (Debye): 5.528
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1593.0645
Zero-point vibrational energy (Hartree): 0.17063
Internal energy at 0 K (Hartree): -399.302303
Internal energy at 298.15 K (Hartree): -399.292389
Enthalpy at 298.15 K (Hartree): -399.291444
Free energy at 298.15 K (Hartree): -399.338028
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1861.872541265
Atomization energy at 298.15 K (kcal/mol): -1873.4262369731
Atomization enthalpy at 298.15 K (kcal/mol): -1884.687513487
Atomization free energy at 298.15 K (kcal/mol): -1727.6816241421