Molecule SMILES: CC1(C)NC11CC(O)C1
Rotational constants A, B, C (GHz): 3.29082, 1.00473, 0.92759
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1379.5287
Zero-point vibrational energy (Hartree): 0.192149
Internal energy at 0 K (Hartree): -404.318934
Internal energy at 298.15 K (Hartree): -404.309036
Enthalpy at 298.15 K (Hartree): -404.308092
Free energy at 298.15 K (Hartree): -404.353491
Heat capacity at 298.15 K (cal/mol K): 37.718
Atomization energy at 0 K (kcal/mol): -2032.8411333691
Atomization energy at 298.15 K (kcal/mol): -2046.1826022181
Atomization enthalpy at 298.15 K (kcal/mol): -2058.630498251
Atomization free energy at 298.15 K (kcal/mol): -1884.9065141281