Molecule SMILES: OCC1CN1CC1CC1
Rotational constants A, B, C (GHz): 3.12348, 0.91323, 0.83759
Dipole moment mu (Debye): 2.1414
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1491.2747
Zero-point vibrational energy (Hartree): 0.193462
Internal energy at 0 K (Hartree): -404.289975
Internal energy at 298.15 K (Hartree): -404.280203
Enthalpy at 298.15 K (Hartree): -404.279259
Free energy at 298.15 K (Hartree): -404.32536
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -2014.6691002381
Atomization energy at 298.15 K (kcal/mol): -2028.089635221
Atomization enthalpy at 298.15 K (kcal/mol): -2040.537531254
Atomization free energy at 298.15 K (kcal/mol): -1867.254058449