Molecule SMILES: CCN(C)C(=NC)C=O
Rotational constants A, B, C (GHz): 2.23965, 1.21293, 0.91566
Dipole moment mu (Debye): 2.6672
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1379.3637
Zero-point vibrational energy (Hartree): 0.179251
Internal energy at 0 K (Hartree): -420.403787
Internal energy at 298.15 K (Hartree): -420.392776
Enthalpy at 298.15 K (Hartree): -420.391832
Free energy at 298.15 K (Hartree): -420.440535
Heat capacity at 298.15 K (cal/mol K): 38.188
Atomization energy at 0 K (kcal/mol): -1937.4829832021
Atomization energy at 298.15 K (kcal/mol): -1949.2368542811
Atomization enthalpy at 298.15 K (kcal/mol): -1961.091754309
Atomization free energy at 298.15 K (kcal/mol): -1797.300610147