Molecule SMILES: OCC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.33079, 1.11238, 0.96147
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1287.3306
Zero-point vibrational energy (Hartree): 0.18191
Internal energy at 0 K (Hartree): -424.185289
Internal energy at 298.15 K (Hartree): -424.175922
Enthalpy at 298.15 K (Hartree): -424.174978
Free energy at 298.15 K (Hartree): -424.219864
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1961.2486315591
Atomization energy at 298.15 K (kcal/mol): -1974.0347549431
Atomization enthalpy at 298.15 K (kcal/mol): -1985.889654971
Atomization free energy at 298.15 K (kcal/mol): -1820.062871613