Molecule SMILES: CC1(O)CC(O)C2OC12
Rotational constants A, B, C (GHz): 2.72967, 1.38742, 1.21887
Dipole moment mu (Debye): 3.0296
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1099.5124
Zero-point vibrational energy (Hartree): 0.157676
Internal energy at 0 K (Hartree): -460.150301
Internal energy at 298.15 K (Hartree): -460.141408
Enthalpy at 298.15 K (Hartree): -460.140463
Free energy at 298.15 K (Hartree): -460.183295
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1802.9601138181
Atomization energy at 298.15 K (kcal/mol): -1814.2659434711
Atomization enthalpy at 298.15 K (kcal/mol): -1824.9342239801
Atomization free energy at 298.15 K (kcal/mol): -1673.897200243