Molecule SMILES: OC12CC3(O)C1COC23
Rotational constants A, B, C (GHz): 2.50285, 1.93339, 1.41898
Dipole moment mu (Debye): 2.3103
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 936.4972
Zero-point vibrational energy (Hartree): 0.135807
Internal energy at 0 K (Hartree): -458.912017
Internal energy at 298.15 K (Hartree): -458.904344
Enthalpy at 298.15 K (Hartree): -458.9034
Free energy at 298.15 K (Hartree): -458.943646
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1653.7773791761
Atomization energy at 298.15 K (kcal/mol): -1664.071664321
Atomization enthalpy at 298.15 K (kcal/mol): -1673.554580329
Atomization free energy at 298.15 K (kcal/mol): -1537.228877588