Molecule SMILES: C1C(=O)COC(=O)CO1
Rotational constants A, B, C (GHz): 3.17757, 1.33276, 0.99687
Dipole moment mu (Debye): 3.3028
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1115.3248
Zero-point vibrational energy (Hartree): 0.11198
Internal energy at 0 K (Hartree): -494.922211
Internal energy at 298.15 K (Hartree): -494.914265
Enthalpy at 298.15 K (Hartree): -494.913321
Free energy at 298.15 K (Hartree): -494.955573
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1523.8409730731
Atomization energy at 298.15 K (kcal/mol): -1532.186215264
Atomization enthalpy at 298.15 K (kcal/mol): -1540.483139262
Atomization free energy at 298.15 K (kcal/mol): -1421.4948826821