Molecule SMILES: C1C2CCC11OCOC21
Rotational constants A, B, C (GHz): 3.39221, 1.71349, 1.46643
Dipole moment mu (Debye): 1.0555
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 942.7924
Zero-point vibrational energy (Hartree): 0.162514
Internal energy at 0 K (Hartree): -423.002005
Internal energy at 298.15 K (Hartree): -422.995247
Enthalpy at 298.15 K (Hartree): -422.994303
Free energy at 298.15 K (Hartree): -423.033342
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1846.5788919171
Atomization energy at 298.15 K (kcal/mol): -1859.2250807941
Atomization enthalpy at 298.15 K (kcal/mol): -1869.8939888121
Atomization free energy at 298.15 K (kcal/mol): -1716.7322196011