Molecule SMILES: O=C1OCC2OCC1O2
Rotational constants A, B, C (GHz): 2.83175, 1.85325, 1.47476
Dipole moment mu (Debye): 2.8848
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 888.9887
Zero-point vibrational energy (Hartree): 0.11487
Internal energy at 0 K (Hartree): -494.931167
Internal energy at 298.15 K (Hartree): -494.924445
Enthalpy at 298.15 K (Hartree): -494.923501
Free energy at 298.15 K (Hartree): -494.962593
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1529.4609436771
Atomization energy at 298.15 K (kcal/mol): -1538.574256884
Atomization enthalpy at 298.15 K (kcal/mol): -1546.871180882
Atomization free energy at 298.15 K (kcal/mol): -1425.8999958621