Molecule SMILES: CCC(C=O)N=COC
Rotational constants A, B, C (GHz): 2.24563, 0.95375, 0.69884
Dipole moment mu (Debye): 2.5686
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1649.7759
Zero-point vibrational energy (Hartree): 0.166686
Internal energy at 0 K (Hartree): -440.287975
Internal energy at 298.15 K (Hartree): -440.276981
Enthalpy at 298.15 K (Hartree): -440.276037
Free energy at 298.15 K (Hartree): -440.325703
Heat capacity at 298.15 K (cal/mol K): 36.886
Atomization energy at 0 K (kcal/mol): -1877.0808493891
Atomization energy at 298.15 K (kcal/mol): -1887.956835377
Atomization enthalpy at 298.15 K (kcal/mol): -1899.2187394
Atomization free energy at 298.15 K (kcal/mol): -1744.250999287