Molecule SMILES: OCC1OC2CCCC12
Rotational constants A, B, C (GHz): 2.94691, 1.24406, 1.1438
Dipole moment mu (Debye): 2.6884
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1179.5389
Zero-point vibrational energy (Hartree): 0.18492
Internal energy at 0 K (Hartree): -424.223512
Internal energy at 298.15 K (Hartree): -424.215353
Enthalpy at 298.15 K (Hartree): -424.214409
Free energy at 298.15 K (Hartree): -424.25639
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1985.2339080661
Atomization energy at 298.15 K (kcal/mol): -1998.778062322
Atomization enthalpy at 298.15 K (kcal/mol): -2010.63296235
Atomization free energy at 298.15 K (kcal/mol): -1842.983265347