Molecule SMILES: CC1(N)CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.18144, 1.49382, 1.38778
Dipole moment mu (Debye): 4.4411
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1088.8537
Zero-point vibrational energy (Hartree): 0.170716
Internal energy at 0 K (Hartree): -399.323299
Internal energy at 298.15 K (Hartree): -399.31363
Enthalpy at 298.15 K (Hartree): -399.312686
Free energy at 298.15 K (Hartree): -399.356787
Heat capacity at 298.15 K (cal/mol K): 37.369
Atomization energy at 0 K (kcal/mol): -1875.0477202291
Atomization energy at 298.15 K (kcal/mol): -1886.755155642
Atomization enthalpy at 298.15 K (kcal/mol): -1898.017059665
Atomization free energy at 298.15 K (kcal/mol): -1739.453065473