Molecule SMILES: CC(C)CCN1CC1C
Rotational constants A, B, C (GHz): 3.57322, 0.66915, 0.60628
Dipole moment mu (Debye): 1.182
Isotropic polarizability alpha (Bohr^3): 94.33
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1985.7535
Zero-point vibrational energy (Hartree): 0.238636
Internal energy at 0 K (Hartree): -369.594637
Internal energy at 298.15 K (Hartree): -369.583419
Enthalpy at 298.15 K (Hartree): -369.582474
Free energy at 298.15 K (Hartree): -369.631851
Heat capacity at 298.15 K (cal/mol K): 41.147
Atomization energy at 0 K (kcal/mol): -2341.837860131
Atomization energy at 298.15 K (kcal/mol): -2357.9058555851
Atomization enthalpy at 298.15 K (kcal/mol): -2372.725108129
Atomization free energy at 298.15 K (kcal/mol): -2169.084632431