Molecule SMILES: CC(O)C12COC1CN2
Rotational constants A, B, C (GHz): 2.66639, 1.39478, 1.18774
Dipole moment mu (Debye): 2.0366
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1131.8942
Zero-point vibrational energy (Hartree): 0.170354
Internal energy at 0 K (Hartree): -440.23183
Internal energy at 298.15 K (Hartree): -440.222846
Enthalpy at 298.15 K (Hartree): -440.221902
Free energy at 298.15 K (Hartree): -440.265512
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1841.8493565841
Atomization energy at 298.15 K (kcal/mol): -1853.986635662
Atomization enthalpy at 298.15 K (kcal/mol): -1865.248539685
Atomization free energy at 298.15 K (kcal/mol): -1706.480605068