Molecule SMILES: CCCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 3.698, 0.79699, 0.68661
Dipole moment mu (Debye): 3.9985
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1690.923
Zero-point vibrational energy (Hartree): 0.19527
Internal energy at 0 K (Hartree): -404.412532
Internal energy at 298.15 K (Hartree): -404.402989
Enthalpy at 298.15 K (Hartree): -404.402045
Free energy at 298.15 K (Hartree): -404.447634
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -2091.5747207511
Atomization energy at 298.15 K (kcal/mol): -2105.1389552951
Atomization enthalpy at 298.15 K (kcal/mol): -2117.586851328
Atomization free energy at 298.15 K (kcal/mol): -1943.9820939151