Molecule SMILES: CC(C)(C=O)N=COC
Rotational constants A, B, C (GHz): 3.24378, 0.78196, 0.75689
Dipole moment mu (Debye): 3.9856
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1617.6031
Zero-point vibrational energy (Hartree): 0.166108
Internal energy at 0 K (Hartree): -440.290112
Internal energy at 298.15 K (Hartree): -440.279047
Enthalpy at 298.15 K (Hartree): -440.278103
Free energy at 298.15 K (Hartree): -440.32748
Heat capacity at 298.15 K (cal/mol K): 38.055
Atomization energy at 0 K (kcal/mol): -1878.4218361221
Atomization energy at 298.15 K (kcal/mol): -1889.2532689711
Atomization enthalpy at 298.15 K (kcal/mol): -1900.515172994
Atomization free energy at 298.15 K (kcal/mol): -1745.36608278