Molecule SMILES: OCC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.65136, 1.14241, 0.95686
Dipole moment mu (Debye): 2.3007
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1230.6754
Zero-point vibrational energy (Hartree): 0.160346
Internal energy at 0 K (Hartree): -460.143181
Internal energy at 298.15 K (Hartree): -460.135097
Enthalpy at 298.15 K (Hartree): -460.134153
Free energy at 298.15 K (Hartree): -460.175976
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1798.4922497381
Atomization energy at 298.15 K (kcal/mol): -1810.305734172
Atomization enthalpy at 298.15 K (kcal/mol): -1820.9746421901
Atomization free energy at 298.15 K (kcal/mol): -1669.3044618721