Molecule SMILES: OCC12N(C)C3C1OC23
Rotational constants A, B, C (GHz): 2.43497, 1.75939, 1.24786
Dipole moment mu (Debye): 1.56
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1032.9165
Zero-point vibrational energy (Hartree): 0.145665
Internal energy at 0 K (Hartree): -438.951009
Internal energy at 298.15 K (Hartree): -438.942657
Enthalpy at 298.15 K (Hartree): -438.941713
Free energy at 298.15 K (Hartree): -438.983837
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1665.974271609
Atomization energy at 298.15 K (kcal/mol): -1676.7310308871
Atomization enthalpy at 298.15 K (kcal/mol): -1686.8069429
Atomization free energy at 298.15 K (kcal/mol): -1543.440589179