Molecule SMILES: OCC12OC(C1O)C2O
Rotational constants A, B, C (GHz): 2.02548, 1.61166, 1.17555
Dipole moment mu (Debye): 1.2017
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1091.2724
Zero-point vibrational energy (Hartree): 0.134321
Internal energy at 0 K (Hartree): -496.016538
Internal energy at 298.15 K (Hartree): -496.007893
Enthalpy at 298.15 K (Hartree): -496.006949
Free energy at 298.15 K (Hartree): -496.049811
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -1582.6893946021
Atomization energy at 298.15 K (kcal/mol): -1592.3731134901
Atomization enthalpy at 298.15 K (kcal/mol): -1601.856029498
Atomization free energy at 298.15 K (kcal/mol): -1466.9164941381