Molecule SMILES: CCOCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.55931, 0.70511, 0.61771
Dipole moment mu (Debye): 0.4938
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1777.7532
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -476.260885
Internal energy at 298.15 K (Hartree): -476.250475
Enthalpy at 298.15 K (Hartree): -476.249531
Free energy at 298.15 K (Hartree): -476.29754
Heat capacity at 298.15 K (cal/mol K): 35.707
Atomization energy at 0 K (kcal/mol): -1723.7483977301
Atomization energy at 298.15 K (kcal/mol): -1733.213115977
Atomization enthalpy at 298.15 K (kcal/mol): -1743.28902799
Atomization free energy at 298.15 K (kcal/mol): -1603.3601685711