Molecule SMILES: C1C(=O)OCOC(=O)N1
Rotational constants A, B, C (GHz): 3.66614, 1.29909, 1.00832
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1084.5114
Zero-point vibrational energy (Hartree): 0.102518
Internal energy at 0 K (Hartree): -511.018666
Internal energy at 298.15 K (Hartree): -511.011089
Enthalpy at 298.15 K (Hartree): -511.010144
Free energy at 298.15 K (Hartree): -511.051723
Heat capacity at 298.15 K (cal/mol K): 27.166
Atomization energy at 0 K (kcal/mol): -1435.7631823241
Atomization energy at 298.15 K (kcal/mol): -1443.4507950831
Atomization enthalpy at 298.15 K (kcal/mol): -1451.1540955671
Atomization free energy at 298.15 K (kcal/mol): -1339.603075655