Molecule SMILES: CN1CC2(N)C(C#N)C12
Rotational constants A, B, C (GHz): 2.1107, 1.705, 1.15672
Dipole moment mu (Debye): 3.4993
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1104.3029
Zero-point vibrational energy (Hartree): 0.147613
Internal energy at 0 K (Hartree): -398.08491
Internal energy at 298.15 K (Hartree): -398.075977
Enthalpy at 298.15 K (Hartree): -398.075033
Free energy at 298.15 K (Hartree): -398.118217
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1725.799097142
Atomization energy at 298.15 K (kcal/mol): -1736.1912736911
Atomization enthalpy at 298.15 K (kcal/mol): -1746.267185704
Atomization free energy at 298.15 K (kcal/mol): -1603.461825029