Molecule SMILES: CCN1CC2OC(C)C12
Rotational constants A, B, C (GHz): 2.94395, 1.18873, 1.00005
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1301.6199
Zero-point vibrational energy (Hartree): 0.193522
Internal energy at 0 K (Hartree): -404.305703
Internal energy at 298.15 K (Hartree): -404.296583
Enthalpy at 298.15 K (Hartree): -404.295639
Free energy at 298.15 K (Hartree): -404.339595
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -2024.53856179
Atomization energy at 298.15 K (kcal/mol): -2038.368232641
Atomization enthalpy at 298.15 K (kcal/mol): -2050.816128674
Atomization free energy at 298.15 K (kcal/mol): -1876.186649064