Molecule SMILES: OCC1C(O)C1(O)CO
Rotational constants A, B, C (GHz): 3.29873, 1.00504, 0.94263
Dipole moment mu (Debye): 3.1781
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1301.5847
Zero-point vibrational energy (Hartree): 0.158276
Internal energy at 0 K (Hartree): -497.264865
Internal energy at 298.15 K (Hartree): -497.25543
Enthalpy at 298.15 K (Hartree): -497.254486
Free energy at 298.15 K (Hartree): -497.298909
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -1738.1742021311
Atomization energy at 298.15 K (kcal/mol): -1749.139294397
Atomization enthalpy at 298.15 K (kcal/mol): -1759.808202415
Atomization free energy at 298.15 K (kcal/mol): -1609.514149334