Molecule SMILES: CCC(=O)OCC(=O)N
Rotational constants A, B, C (GHz): 3.92795, 0.83805, 0.82731
Dipole moment mu (Debye): 2.8248
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1484.2418
Zero-point vibrational energy (Hartree): 0.145269
Internal energy at 0 K (Hartree): -476.294674
Internal energy at 298.15 K (Hartree): -476.284385
Enthalpy at 298.15 K (Hartree): -476.28344
Free energy at 298.15 K (Hartree): -476.331885
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1744.9512993311
Atomization energy at 298.15 K (kcal/mol): -1754.491946167
Atomization enthalpy at 298.15 K (kcal/mol): -1764.567230671
Atomization free energy at 298.15 K (kcal/mol): -1624.911965176