Molecule SMILES: CC(C)N1CC2OCC12
Rotational constants A, B, C (GHz): 3.35357, 1.14994, 0.95636
Dipole moment mu (Debye): 2.0847
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1307.8403
Zero-point vibrational energy (Hartree): 0.193477
Internal energy at 0 K (Hartree): -404.299491
Internal energy at 298.15 K (Hartree): -404.290447
Enthalpy at 298.15 K (Hartree): -404.289502
Free energy at 298.15 K (Hartree): -404.333215
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -2020.640475882
Atomization energy at 298.15 K (kcal/mol): -2034.517837417
Atomization enthalpy at 298.15 K (kcal/mol): -2046.9651059411
Atomization free energy at 298.15 K (kcal/mol): -1872.183141644