Molecule SMILES: CC(O)C1COC(=O)N1
Rotational constants A, B, C (GHz): 3.28397, 1.08795, 0.97816
Dipole moment mu (Debye): 4.4973
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1248.4866
Zero-point vibrational energy (Hartree): 0.148513
Internal energy at 0 K (Hartree): -476.275822
Internal energy at 298.15 K (Hartree): -476.267155
Enthalpy at 298.15 K (Hartree): -476.266211
Free energy at 298.15 K (Hartree): -476.309491
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1733.1214996631
Atomization energy at 298.15 K (kcal/mol): -1743.679966097
Atomization enthalpy at 298.15 K (kcal/mol): -1753.75587811
Atomization free energy at 298.15 K (kcal/mol): -1610.85952863