Molecule SMILES: CCN1CC2(C)OCC12
Rotational constants A, B, C (GHz): 3.20719, 1.12107, 0.98157
Dipole moment mu (Debye): 2.0328
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1327.8951
Zero-point vibrational energy (Hartree): 0.193015
Internal energy at 0 K (Hartree): -404.306836
Internal energy at 298.15 K (Hartree): -404.297562
Enthalpy at 298.15 K (Hartree): -404.296618
Free energy at 298.15 K (Hartree): -404.340814
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -2025.249529487
Atomization energy at 298.15 K (kcal/mol): -2038.9825639521
Atomization enthalpy at 298.15 K (kcal/mol): -2051.430459985
Atomization free energy at 298.15 K (kcal/mol): -1876.9515825351