Molecule SMILES: OC1CC2C3OC3CC12
Rotational constants A, B, C (GHz): 2.59455, 1.78903, 1.64558
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 929.5534
Zero-point vibrational energy (Hartree): 0.161866
Internal energy at 0 K (Hartree): -423.010463
Internal energy at 298.15 K (Hartree): -423.00354
Enthalpy at 298.15 K (Hartree): -423.002596
Free energy at 298.15 K (Hartree): -423.041443
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1851.8863630391
Atomization energy at 298.15 K (kcal/mol): -1864.4290129311
Atomization enthalpy at 298.15 K (kcal/mol): -1875.097920949
Atomization free energy at 298.15 K (kcal/mol): -1721.81567001