Molecule SMILES: CC(O)CCN(C)C=O
Rotational constants A, B, C (GHz): 3.58138, 0.66387, 0.60551
Dipole moment mu (Debye): 4.0096
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1880.6888
Zero-point vibrational energy (Hartree): 0.191994
Internal energy at 0 K (Hartree): -441.512747
Internal energy at 298.15 K (Hartree): -441.501705
Enthalpy at 298.15 K (Hartree): -441.500761
Free energy at 298.15 K (Hartree): -441.550011
Heat capacity at 298.15 K (cal/mol K): 38.835
Atomization energy at 0 K (kcal/mol): -2017.784682423
Atomization energy at 298.15 K (kcal/mol): -2030.407653467
Atomization enthalpy at 298.15 K (kcal/mol): -2042.8555495
Atomization free energy at 298.15 K (kcal/mol): -1871.292706373