Molecule SMILES: CCC1OCC11CCO1
Rotational constants A, B, C (GHz): 2.96124, 1.15239, 0.97562
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1309.4967
Zero-point vibrational energy (Hartree): 0.181772
Internal energy at 0 K (Hartree): -424.194498
Internal energy at 298.15 K (Hartree): -424.185335
Enthalpy at 298.15 K (Hartree): -424.184391
Free energy at 298.15 K (Hartree): -424.229105
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1967.0273619401
Atomization energy at 298.15 K (kcal/mol): -1979.94149716
Atomization enthalpy at 298.15 K (kcal/mol): -1991.796397188
Atomization free energy at 298.15 K (kcal/mol): -1825.861682282