Molecule SMILES: CC1N(C)C11CC(O)C1
Rotational constants A, B, C (GHz): 3.07268, 1.01794, 0.95282
Dipole moment mu (Debye): 1.9783
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1367.0942
Zero-point vibrational energy (Hartree): 0.192151
Internal energy at 0 K (Hartree): -404.304986
Internal energy at 298.15 K (Hartree): -404.295077
Enthalpy at 298.15 K (Hartree): -404.294132
Free energy at 298.15 K (Hartree): -404.339596
Heat capacity at 298.15 K (cal/mol K): 37.324
Atomization energy at 0 K (kcal/mol): -2024.088637837
Atomization energy at 298.15 K (kcal/mol): -2037.4232040871
Atomization enthalpy at 298.15 K (kcal/mol): -2049.870472611
Atomization free energy at 298.15 K (kcal/mol): -1876.187276573