Molecule SMILES: CC(O)CN(C)CC=O
Rotational constants A, B, C (GHz): 2.93359, 0.78038, 0.71403
Dipole moment mu (Debye): 2.3286
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1674.7332
Zero-point vibrational energy (Hartree): 0.190831
Internal energy at 0 K (Hartree): -441.477384
Internal energy at 298.15 K (Hartree): -441.466513
Enthalpy at 298.15 K (Hartree): -441.465568
Free energy at 298.15 K (Hartree): -441.514149
Heat capacity at 298.15 K (cal/mol K): 38.671
Atomization energy at 0 K (kcal/mol): -1995.594081656
Atomization energy at 298.15 K (kcal/mol): -2008.3243567391
Atomization enthalpy at 298.15 K (kcal/mol): -2020.771625263
Atomization free energy at 298.15 K (kcal/mol): -1848.788978615