Molecule SMILES: CC(C)N1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.38257, 1.03011, 0.82628
Dipole moment mu (Debye): 2.8628
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1427.685
Zero-point vibrational energy (Hartree): 0.193479
Internal energy at 0 K (Hartree): -404.374208
Internal energy at 298.15 K (Hartree): -404.364767
Enthalpy at 298.15 K (Hartree): -404.363823
Free energy at 298.15 K (Hartree): -404.408548
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -2067.526065835
Atomization energy at 298.15 K (kcal/mol): -2081.154306297
Atomization enthalpy at 298.15 K (kcal/mol): -2093.60220233
Atomization free energy at 298.15 K (kcal/mol): -1919.455277141