Molecule SMILES: OC12CC3CC1C2CO3
Rotational constants A, B, C (GHz): 2.82385, 1.69685, 1.56626
Dipole moment mu (Debye): 0.8235
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 943.0834
Zero-point vibrational energy (Hartree): 0.161972
Internal energy at 0 K (Hartree): -423.028518
Internal energy at 298.15 K (Hartree): -423.021396
Enthalpy at 298.15 K (Hartree): -423.020452
Free energy at 298.15 K (Hartree): -423.059619
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1863.2160380341
Atomization energy at 298.15 K (kcal/mol): -1875.633813635
Atomization enthalpy at 298.15 K (kcal/mol): -1886.302721653
Atomization free energy at 298.15 K (kcal/mol): -1733.2212735941