Molecule SMILES: CC1OC2CC(O)C12O
Rotational constants A, B, C (GHz): 1.92939, 1.6248, 1.55525
Dipole moment mu (Debye): 0.9028
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1036.1201
Zero-point vibrational energy (Hartree): 0.157626
Internal energy at 0 K (Hartree): -460.122824
Internal energy at 298.15 K (Hartree): -460.113927
Enthalpy at 298.15 K (Hartree): -460.112983
Free energy at 298.15 K (Hartree): -460.155968
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1785.7180490251
Atomization energy at 298.15 K (kcal/mol): -1797.021368642
Atomization enthalpy at 298.15 K (kcal/mol): -1807.69027666
Atomization free energy at 298.15 K (kcal/mol): -1656.7492618