Molecule SMILES: OC1C(O)C11OC2CC12
Rotational constants A, B, C (GHz): 3.30893, 1.32762, 1.2213
Dipole moment mu (Debye): 3.0274
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1062.71
Zero-point vibrational energy (Hartree): 0.134665
Internal energy at 0 K (Hartree): -458.876034
Internal energy at 298.15 K (Hartree): -458.868072
Enthalpy at 298.15 K (Hartree): -458.867128
Free energy at 298.15 K (Hartree): -458.908357
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1631.1977228291
Atomization energy at 298.15 K (kcal/mol): -1641.310657873
Atomization enthalpy at 298.15 K (kcal/mol): -1650.793573881
Atomization free energy at 298.15 K (kcal/mol): -1515.0847124871