Molecule SMILES: CC1OCC(O)C(=O)O1
Rotational constants A, B, C (GHz): 2.99385, 1.38003, 1.01174
Dipole moment mu (Debye): 3.1773
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1152.3405
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -496.138185
Internal energy at 298.15 K (Hartree): -496.129717
Enthalpy at 298.15 K (Hartree): -496.128773
Free energy at 298.15 K (Hartree): -496.171457
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1659.0239819251
Atomization energy at 298.15 K (kcal/mol): -1668.818769906
Atomization enthalpy at 298.15 K (kcal/mol): -1678.3016859141
Atomization free energy at 298.15 K (kcal/mol): -1543.250453952