Molecule SMILES: OCC(O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.58342, 1.07168, 0.90211
Dipole moment mu (Debye): 4.1873
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1329.5435
Zero-point vibrational energy (Hartree): 0.157255
Internal energy at 0 K (Hartree): -497.255266
Internal energy at 298.15 K (Hartree): -497.245383
Enthalpy at 298.15 K (Hartree): -497.244439
Free energy at 298.15 K (Hartree): -497.290361
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -1732.1507432401
Atomization energy at 298.15 K (kcal/mol): -1742.834711474
Atomization enthalpy at 298.15 K (kcal/mol): -1753.503619492
Atomization free energy at 298.15 K (kcal/mol): -1604.1502024021