Molecule SMILES: CN1CC1CCN1CC1
Rotational constants A, B, C (GHz): 3.84223, 0.74827, 0.69467
Dipole moment mu (Debye): 1.1548
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1710.6211
Zero-point vibrational energy (Hartree): 0.205132
Internal energy at 0 K (Hartree): -384.401401
Internal energy at 298.15 K (Hartree): -384.391595
Enthalpy at 298.15 K (Hartree): -384.390651
Free energy at 298.15 K (Hartree): -384.437047
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -2072.3189795771
Atomization energy at 298.15 K (kcal/mol): -2086.6067319981
Atomization enthalpy at 298.15 K (kcal/mol): -2099.647624036
Atomization free energy at 298.15 K (kcal/mol): -1918.330153504