Molecule SMILES: C1OC11CCOCOC1
Rotational constants A, B, C (GHz): 3.06768, 1.42009, 1.12572
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1106.6398
Zero-point vibrational energy (Hartree): 0.160464
Internal energy at 0 K (Hartree): -460.136816
Internal energy at 298.15 K (Hartree): -460.128969
Enthalpy at 298.15 K (Hartree): -460.128025
Free energy at 298.15 K (Hartree): -460.169108
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1794.4981549531
Atomization energy at 298.15 K (kcal/mol): -1806.4603590201
Atomization enthalpy at 298.15 K (kcal/mol): -1817.129267038
Atomization free energy at 298.15 K (kcal/mol): -1664.99473006