Molecule SMILES: OC1COC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.84524, 1.31343, 0.9403
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1188.4983
Zero-point vibrational energy (Hartree): 0.136107
Internal energy at 0 K (Hartree): -496.131668
Internal energy at 298.15 K (Hartree): -496.123252
Enthalpy at 298.15 K (Hartree): -496.122308
Free energy at 298.15 K (Hartree): -496.16475
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1654.9345057721
Atomization energy at 298.15 K (kcal/mol): -1664.761924221
Atomization enthalpy at 298.15 K (kcal/mol): -1674.244840229
Atomization free energy at 298.15 K (kcal/mol): -1539.0417510891