Molecule SMILES: OC1COC2(COC2)C1
Rotational constants A, B, C (GHz): 3.21575, 1.29162, 1.15935
Dipole moment mu (Debye): 3.545
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1115.6204
Zero-point vibrational energy (Hartree): 0.159344
Internal energy at 0 K (Hartree): -460.139735
Internal energy at 298.15 K (Hartree): -460.131407
Enthalpy at 298.15 K (Hartree): -460.130463
Free energy at 298.15 K (Hartree): -460.17315
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1796.3298537241
Atomization energy at 298.15 K (kcal/mol): -1807.9902259621
Atomization enthalpy at 298.15 K (kcal/mol): -1818.6591339801
Atomization free energy at 298.15 K (kcal/mol): -1667.531121438