Molecule SMILES: OCC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.68382, 0.76678, 0.72058
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1626.4821
Zero-point vibrational energy (Hartree): 0.193875
Internal energy at 0 K (Hartree): -404.296769
Internal energy at 298.15 K (Hartree): -404.287355
Enthalpy at 298.15 K (Hartree): -404.28641
Free energy at 298.15 K (Hartree): -404.331658
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2018.9323963841
Atomization energy at 298.15 K (kcal/mol): -2032.5775795891
Atomization enthalpy at 298.15 K (kcal/mol): -2045.024848113
Atomization free energy at 298.15 K (kcal/mol): -1871.206110131