Molecule SMILES: OC1COC(C1)C1CO1
Rotational constants A, B, C (GHz): 3.79917, 1.07625, 1.00867
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1225.0205
Zero-point vibrational energy (Hartree): 0.159772
Internal energy at 0 K (Hartree): -460.136567
Internal energy at 298.15 K (Hartree): -460.128226
Enthalpy at 298.15 K (Hartree): -460.127282
Free energy at 298.15 K (Hartree): -460.170182
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1794.3419052121
Atomization energy at 298.15 K (kcal/mol): -1805.994119833
Atomization enthalpy at 298.15 K (kcal/mol): -1816.663027851
Atomization free energy at 298.15 K (kcal/mol): -1665.668674726