Molecule SMILES: OCC1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.57663, 1.05341, 0.89672
Dipole moment mu (Debye): 2.5231
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1344.0956
Zero-point vibrational energy (Hartree): 0.196242
Internal energy at 0 K (Hartree): -404.325164
Internal energy at 298.15 K (Hartree): -404.31647
Enthalpy at 298.15 K (Hartree): -404.315526
Free energy at 298.15 K (Hartree): -404.35846
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -2036.750514439
Atomization energy at 298.15 K (kcal/mol): -2050.847504124
Atomization enthalpy at 298.15 K (kcal/mol): -2063.295400157
Atomization free energy at 298.15 K (kcal/mol): -1888.024606349