Molecule SMILES: O=C1OCC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.20002, 1.72864, 1.36874
Dipole moment mu (Debye): 4.8093
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 929.304
Zero-point vibrational energy (Hartree): 0.126493
Internal energy at 0 K (Hartree): -437.806287
Internal energy at 298.15 K (Hartree): -437.799843
Enthalpy at 298.15 K (Hartree): -437.798899
Free energy at 298.15 K (Hartree): -437.837025
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1575.5025340251
Atomization energy at 298.15 K (kcal/mol): -1585.679474987
Atomization enthalpy at 298.15 K (kcal/mol): -1594.56939499
Atomization free energy at 298.15 K (kcal/mol): -1465.028319557