Molecule SMILES: OC1CCCC1N1CC1
Rotational constants A, B, C (GHz): 2.61992, 1.38895, 1.00249
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1241.6374
Zero-point vibrational energy (Hartree): 0.195969
Internal energy at 0 K (Hartree): -404.328393
Internal energy at 298.15 K (Hartree): -404.319684
Enthalpy at 298.15 K (Hartree): -404.31874
Free energy at 298.15 K (Hartree): -404.362391
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -2038.7767410001
Atomization energy at 298.15 K (kcal/mol): -2052.8643180501
Atomization enthalpy at 298.15 K (kcal/mol): -2065.312214083
Atomization free energy at 298.15 K (kcal/mol): -1890.4913442281