Molecule SMILES: CC(=O)NCC#CC=O
Rotational constants A, B, C (GHz): 5.33067, 0.528, 0.51153
Dipole moment mu (Debye): 4.4574
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 2080.8308
Zero-point vibrational energy (Hartree): 0.121089
Internal energy at 0 K (Hartree): -437.893935
Internal energy at 298.15 K (Hartree): -437.883496
Enthalpy at 298.15 K (Hartree): -437.882552
Free energy at 298.15 K (Hartree): -437.9325
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1630.502442857
Atomization energy at 298.15 K (kcal/mol): -1638.172485364
Atomization enthalpy at 298.15 K (kcal/mol): -1647.062405367
Atomization free energy at 298.15 K (kcal/mol): -1524.9397413321