Molecule SMILES: CC12OC1C(O)C1OC21
Rotational constants A, B, C (GHz): 2.95313, 1.66535, 1.31756
Dipole moment mu (Debye): 3.4748
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 987.7309
Zero-point vibrational energy (Hartree): 0.135186
Internal energy at 0 K (Hartree): -458.923854
Internal energy at 298.15 K (Hartree): -458.91611
Enthalpy at 298.15 K (Hartree): -458.915166
Free energy at 298.15 K (Hartree): -458.955756
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1661.2052032091
Atomization energy at 298.15 K (kcal/mol): -1671.454935215
Atomization enthalpy at 298.15 K (kcal/mol): -1680.937851223
Atomization free energy at 298.15 K (kcal/mol): -1544.828011578