Molecule SMILES: CCN1CC1C1CC1
Rotational constants A, B, C (GHz): 4.535, 1.13343, 0.99131
Dipole moment mu (Debye): 1.2339
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1259.736
Zero-point vibrational energy (Hartree): 0.188373
Internal energy at 0 K (Hartree): -329.083083
Internal energy at 298.15 K (Hartree): -329.074347
Enthalpy at 298.15 K (Hartree): -329.073402
Free energy at 298.15 K (Hartree): -329.116835
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1925.366411921
Atomization energy at 298.15 K (kcal/mol): -1938.548493484
Atomization enthalpy at 298.15 K (kcal/mol): -1950.403393512
Atomization free energy at 298.15 K (kcal/mol): -1786.309790012