Molecule SMILES: CN1CC1C1C2CCC12
Rotational constants A, B, C (GHz): 3.57562, 1.10505, 1.03935
Dipole moment mu (Debye): 1.4447
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1271.9606
Zero-point vibrational energy (Hartree): 0.194972
Internal energy at 0 K (Hartree): -367.142124
Internal energy at 298.15 K (Hartree): -367.133554
Enthalpy at 298.15 K (Hartree): -367.13261
Free energy at 298.15 K (Hartree): -367.175683
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -2058.567119842
Atomization energy at 298.15 K (kcal/mol): -2072.7425481521
Atomization enthalpy at 298.15 K (kcal/mol): -2085.190444185
Atomization free energy at 298.15 K (kcal/mol): -1910.262270291