Molecule SMILES: OC1CC1CCN1CC1
Rotational constants A, B, C (GHz): 4.62446, 0.65387, 0.61662
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1854.4182
Zero-point vibrational energy (Hartree): 0.19335
Internal energy at 0 K (Hartree): -404.292599
Internal energy at 298.15 K (Hartree): -404.282908
Enthalpy at 298.15 K (Hartree): -404.281963
Free energy at 298.15 K (Hartree): -404.328186
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -2016.3156838541
Atomization energy at 298.15 K (kcal/mol): -2029.7870470661
Atomization enthalpy at 298.15 K (kcal/mol): -2042.23431559
Atomization free energy at 298.15 K (kcal/mol): -1869.0273988831