Molecule SMILES: CC1OC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.61359, 1.56125, 1.44127
Dipole moment mu (Debye): 1.3783
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 968.5776
Zero-point vibrational energy (Hartree): 0.161854
Internal energy at 0 K (Hartree): -423.009398
Internal energy at 298.15 K (Hartree): -423.002641
Enthalpy at 298.15 K (Hartree): -423.001697
Free energy at 298.15 K (Hartree): -423.040203
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1851.218065954
Atomization energy at 298.15 K (kcal/mol): -1863.8648823401
Atomization enthalpy at 298.15 K (kcal/mol): -1874.533790358
Atomization free energy at 298.15 K (kcal/mol): -1721.0375588501