Molecule SMILES: CCN1CC1C1CN1
Rotational constants A, B, C (GHz): 4.72601, 1.11628, 0.98589
Dipole moment mu (Debye): 0.6192
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1242.1221
Zero-point vibrational energy (Hartree): 0.177294
Internal energy at 0 K (Hartree): -345.122626
Internal energy at 298.15 K (Hartree): -345.114072
Enthalpy at 298.15 K (Hartree): -345.113128
Free energy at 298.15 K (Hartree): -345.156185
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1801.575828964
Atomization energy at 298.15 K (kcal/mol): -1813.9829369121
Atomization enthalpy at 298.15 K (kcal/mol): -1825.245468444
Atomization free energy at 298.15 K (kcal/mol): -1668.775471785