Molecule SMILES: OC12CCC3(O)C1CC23
Rotational constants A, B, C (GHz): 2.81524, 1.84399, 1.31165
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 982.7812
Zero-point vibrational energy (Hartree): 0.160051
Internal energy at 0 K (Hartree): -422.98982
Internal energy at 298.15 K (Hartree): -422.982217
Enthalpy at 298.15 K (Hartree): -422.981273
Free energy at 298.15 K (Hartree): -423.021098
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1838.9326947521
Atomization energy at 298.15 K (kcal/mol): -1851.048638524
Atomization enthalpy at 298.15 K (kcal/mol): -1861.717546542
Atomization free energy at 298.15 K (kcal/mol): -1709.048999405