Molecule SMILES: OCC(O)C1OCC1O
Rotational constants A, B, C (GHz): 2.93184, 1.09561, 0.87847
Dipole moment mu (Debye): 2.6041
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1321.6998
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -497.263729
Internal energy at 298.15 K (Hartree): -497.254219
Enthalpy at 298.15 K (Hartree): -497.253275
Free energy at 298.15 K (Hartree): -497.298472
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1737.4613519071
Atomization energy at 298.15 K (kcal/mol): -1748.379380998
Atomization enthalpy at 298.15 K (kcal/mol): -1759.048289016
Atomization free energy at 298.15 K (kcal/mol): -1609.239927901