Molecule SMILES: COC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.3004, 1.32647, 1.2547
Dipole moment mu (Debye): 2.2438
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1084.4815
Zero-point vibrational energy (Hartree): 0.161043
Internal energy at 0 K (Hartree): -460.156016
Internal energy at 298.15 K (Hartree): -460.148329
Enthalpy at 298.15 K (Hartree): -460.147384
Free energy at 298.15 K (Hartree): -460.188399
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1806.5463277531
Atomization energy at 298.15 K (kcal/mol): -1818.6089332601
Atomization enthalpy at 298.15 K (kcal/mol): -1829.277213769
Atomization free energy at 298.15 K (kcal/mol): -1677.1000061791