Molecule SMILES: OCC1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.23486, 0.95786, 0.81152
Dipole moment mu (Debye): 1.0802
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1432.3189
Zero-point vibrational energy (Hartree): 0.182445
Internal energy at 0 K (Hartree): -461.365273
Internal energy at 298.15 K (Hartree): -461.355491
Enthalpy at 298.15 K (Hartree): -461.354547
Free energy at 298.15 K (Hartree): -461.40079
Heat capacity at 298.15 K (cal/mol K): 36.134
Atomization energy at 0 K (kcal/mol): -1937.5143586521
Atomization energy at 298.15 K (kcal/mol): -1950.039438292
Atomization enthalpy at 298.15 K (kcal/mol): -1961.89433832
Atomization free energy at 298.15 K (kcal/mol): -1796.663688512