Molecule SMILES: CC(=O)NC(=O)COC
Rotational constants A, B, C (GHz): 2.52206, 1.0347, 0.79968
Dipole moment mu (Debye): 5.332
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1447.1069
Zero-point vibrational energy (Hartree): 0.144853
Internal energy at 0 K (Hartree): -476.2693
Internal energy at 298.15 K (Hartree): -476.258951
Enthalpy at 298.15 K (Hartree): -476.258007
Free energy at 298.15 K (Hartree): -476.306124
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1729.028885965
Atomization energy at 298.15 K (kcal/mol): -1738.5318822611
Atomization enthalpy at 298.15 K (kcal/mol): -1748.6077942741
Atomization free energy at 298.15 K (kcal/mol): -1608.746705827