Molecule SMILES: CC12OC1C1(O)C(O)C21
Rotational constants A, B, C (GHz): 2.43576, 1.6096, 1.27327
Dipole moment mu (Debye): 1.9901
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1042.4694
Zero-point vibrational energy (Hartree): 0.133325
Internal energy at 0 K (Hartree): -458.87636
Internal energy at 298.15 K (Hartree): -458.868027
Enthalpy at 298.15 K (Hartree): -458.867083
Free energy at 298.15 K (Hartree): -458.908633
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1631.4022907631
Atomization energy at 298.15 K (kcal/mol): -1641.282419968
Atomization enthalpy at 298.15 K (kcal/mol): -1650.765335976
Atomization free energy at 298.15 K (kcal/mol): -1515.2579049711