Molecule SMILES: C1OC2COC1CO2
Rotational constants A, B, C (GHz): 2.72458, 2.65892, 2.59772
Dipole moment mu (Debye): 1.0308
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 691.8776
Zero-point vibrational energy (Hartree): 0.133721
Internal energy at 0 K (Hartree): -420.871693
Internal energy at 298.15 K (Hartree): -420.865663
Enthalpy at 298.15 K (Hartree): -420.864719
Free energy at 298.15 K (Hartree): -420.90183
Heat capacity at 298.15 K (cal/mol K): 23.699
Atomization energy at 0 K (kcal/mol): -1532.3217572081
Atomization energy at 298.15 K (kcal/mol): -1542.757859387
Atomization enthalpy at 298.15 K (kcal/mol): -1551.648406899
Atomization free energy at 298.15 K (kcal/mol): -1423.9641305971