Molecule SMILES: C(COC(=O)N)OC=O
Rotational constants A, B, C (GHz): 2.62048, 1.00911, 0.82948
Dipole moment mu (Debye): 3.1505
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1362.882
Zero-point vibrational energy (Hartree): 0.122755
Internal energy at 0 K (Hartree): -512.222261
Internal energy at 298.15 K (Hartree): -512.212659
Enthalpy at 298.15 K (Hartree): -512.211715
Free energy at 298.15 K (Hartree): -512.258468
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1563.1782572651
Atomization energy at 298.15 K (kcal/mol): -1571.372269787
Atomization enthalpy at 298.15 K (kcal/mol): -1580.26218979
Atomization free energy at 298.15 K (kcal/mol): -1455.623842174