Molecule SMILES: CCN(C)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.36882, 1.07752, 0.89528
Dipole moment mu (Debye): 2.1871
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1389.7471
Zero-point vibrational energy (Hartree): 0.166518
Internal energy at 0 K (Hartree): -440.280855
Internal energy at 298.15 K (Hartree): -440.270184
Enthalpy at 298.15 K (Hartree): -440.269239
Free energy at 298.15 K (Hartree): -440.317183
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -1872.612985309
Atomization energy at 298.15 K (kcal/mol): -1883.691656704
Atomization enthalpy at 298.15 K (kcal/mol): -1894.952933218
Atomization free energy at 298.15 K (kcal/mol): -1738.904622607