Molecule SMILES: CCOC1CC1N1CC1
Rotational constants A, B, C (GHz): 2.9597, 1.05795, 0.94031
Dipole moment mu (Debye): 2.0477
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1375.7904
Zero-point vibrational energy (Hartree): 0.192996
Internal energy at 0 K (Hartree): -404.281107
Internal energy at 298.15 K (Hartree): -404.271504
Enthalpy at 298.15 K (Hartree): -404.27056
Free energy at 298.15 K (Hartree): -404.316261
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -2009.1043504261
Atomization energy at 298.15 K (kcal/mol): -2022.63093443
Atomization enthalpy at 298.15 K (kcal/mol): -2035.078830463
Atomization free energy at 298.15 K (kcal/mol): -1861.544354058