Molecule SMILES: CN(C=O)C(=O)COC
Rotational constants A, B, C (GHz): 4.36927, 0.79534, 0.68153
Dipole moment mu (Debye): 4.5921
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1608.4641
Zero-point vibrational energy (Hartree): 0.144692
Internal energy at 0 K (Hartree): -476.253959
Internal energy at 298.15 K (Hartree): -476.243684
Enthalpy at 298.15 K (Hartree): -476.24274
Free energy at 298.15 K (Hartree): -476.290329
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1719.4022703961
Atomization energy at 298.15 K (kcal/mol): -1728.951702358
Atomization enthalpy at 298.15 K (kcal/mol): -1739.0276143711
Atomization free energy at 298.15 K (kcal/mol): -1598.835201172