Molecule SMILES: OCC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.28506, 1.34501, 1.19732
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1085.0303
Zero-point vibrational energy (Hartree): 0.160959
Internal energy at 0 K (Hartree): -460.13518
Internal energy at 298.15 K (Hartree): -460.127463
Enthalpy at 298.15 K (Hartree): -460.126519
Free energy at 298.15 K (Hartree): -460.167432
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1793.4715502291
Atomization energy at 298.15 K (kcal/mol): -1805.515330466
Atomization enthalpy at 298.15 K (kcal/mol): -1816.184238484
Atomization free energy at 298.15 K (kcal/mol): -1663.943024976