Molecule SMILES: C(CC=O)COC(=O)N
Rotational constants A, B, C (GHz): 7.00062, 0.49295, 0.46954
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 2196.0345
Zero-point vibrational energy (Hartree): 0.145206
Internal energy at 0 K (Hartree): -476.27743
Internal energy at 298.15 K (Hartree): -476.267035
Enthalpy at 298.15 K (Hartree): -476.266091
Free energy at 298.15 K (Hartree): -476.31526
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1734.130534135
Atomization energy at 298.15 K (kcal/mol): -1743.604665017
Atomization enthalpy at 298.15 K (kcal/mol): -1753.68057703
Atomization free energy at 298.15 K (kcal/mol): -1614.479628051