Molecule SMILES: CCC(=O)N1CCCC1
Rotational constants A, B, C (GHz): 3.78238, 0.97433, 0.80515
Dipole moment mu (Debye): 3.8109
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1484.8521
Zero-point vibrational energy (Hartree): 0.195181
Internal energy at 0 K (Hartree): -404.404262
Internal energy at 298.15 K (Hartree): -404.394628
Enthalpy at 298.15 K (Hartree): -404.393684
Free energy at 298.15 K (Hartree): -404.439611
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -2086.385221321
Atomization energy at 298.15 K (kcal/mol): -2099.892352546
Atomization enthalpy at 298.15 K (kcal/mol): -2112.340248579
Atomization free energy at 298.15 K (kcal/mol): -1938.947589208