Molecule SMILES: OC1COC11CCOC1
Rotational constants A, B, C (GHz): 2.9316, 1.30102, 1.18028
Dipole moment mu (Debye): 2.8889
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1122.1621
Zero-point vibrational energy (Hartree): 0.159345
Internal energy at 0 K (Hartree): -460.14047
Internal energy at 298.15 K (Hartree): -460.13195
Enthalpy at 298.15 K (Hartree): -460.131006
Free energy at 298.15 K (Hartree): -460.174446
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1796.7910728391
Atomization energy at 298.15 K (kcal/mol): -1808.3309633491
Atomization enthalpy at 298.15 K (kcal/mol): -1818.999871367
Atomization free energy at 298.15 K (kcal/mol): -1668.344373102