Molecule SMILES: OCCC1CCN2CC12
Rotational constants A, B, C (GHz): 4.00132, 0.84846, 0.76653
Dipole moment mu (Debye): 2.1732
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1529.0391
Zero-point vibrational energy (Hartree): 0.195812
Internal energy at 0 K (Hartree): -404.325942
Internal energy at 298.15 K (Hartree): -404.316986
Enthalpy at 298.15 K (Hartree): -404.316042
Free energy at 298.15 K (Hartree): -404.360047
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -2037.2387164411
Atomization energy at 298.15 K (kcal/mol): -2051.1712987681
Atomization enthalpy at 298.15 K (kcal/mol): -2063.619194801
Atomization free energy at 298.15 K (kcal/mol): -1889.0204631321