Molecule SMILES: COC1CN(C)C1CO
Rotational constants A, B, C (GHz): 2.38985, 1.19442, 0.86774
Dipole moment mu (Debye): 2.8496
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1401.8829
Zero-point vibrational energy (Hartree): 0.192698
Internal energy at 0 K (Hartree): -441.439261
Internal energy at 298.15 K (Hartree): -441.428965
Enthalpy at 298.15 K (Hartree): -441.428021
Free energy at 298.15 K (Hartree): -441.475058
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1971.671556049
Atomization energy at 298.15 K (kcal/mol): -1984.762648807
Atomization enthalpy at 298.15 K (kcal/mol): -1997.21054484
Atomization free energy at 298.15 K (kcal/mol): -1824.259024296