Molecule SMILES: OCC12OC1CC1CC21
Rotational constants A, B, C (GHz): 3.46203, 1.34245, 1.17413
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1097.3641
Zero-point vibrational energy (Hartree): 0.160482
Internal energy at 0 K (Hartree): -423.002945
Internal energy at 298.15 K (Hartree): -422.995308
Enthalpy at 298.15 K (Hartree): -422.994364
Free energy at 298.15 K (Hartree): -423.034799
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1847.1687503771
Atomization energy at 298.15 K (kcal/mol): -1859.263358843
Atomization enthalpy at 298.15 K (kcal/mol): -1869.932266861
Atomization free energy at 298.15 K (kcal/mol): -1717.6465002141