Molecule SMILES: CN1CC1C1CCC1
Rotational constants A, B, C (GHz): 4.34331, 1.27222, 1.09479
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1156.5337
Zero-point vibrational energy (Hartree): 0.189191
Internal energy at 0 K (Hartree): -329.082391
Internal energy at 298.15 K (Hartree): -329.074039
Enthalpy at 298.15 K (Hartree): -329.073095
Free energy at 298.15 K (Hartree): -329.115528
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1924.932175693
Atomization energy at 298.15 K (kcal/mol): -1938.3552207121
Atomization enthalpy at 298.15 K (kcal/mol): -1950.210748249
Atomization free energy at 298.15 K (kcal/mol): -1785.489635749