Molecule SMILES: CCCC(=O)NCCC
Rotational constants A, B, C (GHz): 5.86879, 0.53298, 0.51485
Dipole moment mu (Debye): 3.2788
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 2288.2858
Zero-point vibrational energy (Hartree): 0.215736
Internal energy at 0 K (Hartree): -405.600708
Internal energy at 298.15 K (Hartree): -405.589055
Enthalpy at 298.15 K (Hartree): -405.588111
Free energy at 298.15 K (Hartree): -405.640317
Heat capacity at 298.15 K (cal/mol K): 40.29
Atomization energy at 0 K (kcal/mol): -2209.314234421
Atomization energy at 298.15 K (kcal/mol): -2223.331530463
Atomization enthalpy at 298.15 K (kcal/mol): -2236.9654185061
Atomization free energy at 298.15 K (kcal/mol): -2051.178828876