Molecule SMILES: O=C1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.7284, 2.30183, 1.81814
Dipole moment mu (Debye): 4.3421
Isotropic polarizability alpha (Bohr^3): 56.68
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 730.6206
Zero-point vibrational energy (Hartree): 0.109238
Internal energy at 0 K (Hartree): -419.687148
Internal energy at 298.15 K (Hartree): -419.681191
Enthalpy at 298.15 K (Hartree): -419.680247
Free energy at 298.15 K (Hartree): -419.717221
Heat capacity at 298.15 K (cal/mol K): 23.004
Atomization energy at 0 K (kcal/mol): -1416.860728717
Atomization energy at 298.15 K (kcal/mol): -1425.565533565
Atomization enthalpy at 298.15 K (kcal/mol): -1433.270089067
Atomization free energy at 298.15 K (kcal/mol): -1321.833903302