Molecule SMILES: CN1CCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.79164, 1.33106, 1.30002
Dipole moment mu (Debye): 4.7828
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1096.4178
Zero-point vibrational energy (Hartree): 0.161199
Internal energy at 0 K (Hartree): -382.065755
Internal energy at 298.15 K (Hartree): -382.057516
Enthalpy at 298.15 K (Hartree): -382.056571
Free energy at 298.15 K (Hartree): -382.098718
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1862.3833335911
Atomization energy at 298.15 K (kcal/mol): -1874.1001816391
Atomization enthalpy at 298.15 K (kcal/mol): -1884.768462148
Atomization free energy at 298.15 K (kcal/mol): -1733.4528244151