Molecule SMILES: CC1OCC(O)C2OC12
Rotational constants A, B, C (GHz): 2.74843, 1.54358, 1.23266
Dipole moment mu (Debye): 2.8754
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1068.7423
Zero-point vibrational energy (Hartree): 0.159692
Internal energy at 0 K (Hartree): -460.148153
Internal energy at 298.15 K (Hartree): -460.139987
Enthalpy at 298.15 K (Hartree): -460.139043
Free energy at 298.15 K (Hartree): -460.180651
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1801.6122244861
Atomization energy at 298.15 K (kcal/mol): -1813.374253182
Atomization enthalpy at 298.15 K (kcal/mol): -1824.0431612
Atomization free energy at 298.15 K (kcal/mol): -1672.2380664471