Molecule SMILES: CC(O)C1OCC(=O)O1
Rotational constants A, B, C (GHz): 2.86688, 1.29943, 1.17185
Dipole moment mu (Debye): 2.5155
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1112.8984
Zero-point vibrational energy (Hartree): 0.135025
Internal energy at 0 K (Hartree): -496.139197
Internal energy at 298.15 K (Hartree): -496.13057
Enthalpy at 298.15 K (Hartree): -496.129626
Free energy at 298.15 K (Hartree): -496.172829
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1659.6590210331
Atomization energy at 298.15 K (kcal/mol): -1669.354035083
Atomization enthalpy at 298.15 K (kcal/mol): -1678.836951091
Atomization free energy at 298.15 K (kcal/mol): -1544.1113963