Molecule SMILES: OCC1CCCC2OC12
Rotational constants A, B, C (GHz): 2.94184, 1.23222, 0.96025
Dipole moment mu (Debye): 0.7878
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1262.6938
Zero-point vibrational energy (Hartree): 0.1841
Internal energy at 0 K (Hartree): -424.222105
Internal energy at 298.15 K (Hartree): -424.213515
Enthalpy at 298.15 K (Hartree): -424.212571
Free energy at 298.15 K (Hartree): -424.255404
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1984.3510029031
Atomization energy at 298.15 K (kcal/mol): -1997.6247007801
Atomization enthalpy at 298.15 K (kcal/mol): -2009.479600808
Atomization free energy at 298.15 K (kcal/mol): -1842.3645414731