Molecule SMILES: CC12OC1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.43446, 1.66233, 1.31015
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1020.6479
Zero-point vibrational energy (Hartree): 0.132435
Internal energy at 0 K (Hartree): -458.873481
Internal energy at 298.15 K (Hartree): -458.864731
Enthalpy at 298.15 K (Hartree): -458.863787
Free energy at 298.15 K (Hartree): -458.906172
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1629.5956923521
Atomization energy at 298.15 K (kcal/mol): -1639.214150304
Atomization enthalpy at 298.15 K (kcal/mol): -1648.697066312
Atomization free energy at 298.15 K (kcal/mol): -1513.713605322