Molecule SMILES: CC(O)CCCNC=O
Rotational constants A, B, C (GHz): 4.57775, 0.51982, 0.49128
Dipole moment mu (Debye): 3.545
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 2231.7099
Zero-point vibrational energy (Hartree): 0.192361
Internal energy at 0 K (Hartree): -441.516929
Internal energy at 298.15 K (Hartree): -441.505834
Enthalpy at 298.15 K (Hartree): -441.50489
Free energy at 298.15 K (Hartree): -441.555192
Heat capacity at 298.15 K (cal/mol K): 38.741
Atomization energy at 0 K (kcal/mol): -2020.4089250611
Atomization energy at 298.15 K (kcal/mol): -2032.9986381281
Atomization enthalpy at 298.15 K (kcal/mol): -2045.446534161
Atomization free energy at 298.15 K (kcal/mol): -1874.543830502