Molecule SMILES: OC12CC3(O)C1CCC23
Rotational constants A, B, C (GHz): 2.40702, 1.90137, 1.40423
Dipole moment mu (Debye): 1.0329
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 979.9593
Zero-point vibrational energy (Hartree): 0.160075
Internal energy at 0 K (Hartree): -422.994703
Internal energy at 298.15 K (Hartree): -422.986885
Enthalpy at 298.15 K (Hartree): -422.98594
Free energy at 298.15 K (Hartree): -423.026374
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1841.9968211991
Atomization energy at 298.15 K (kcal/mol): -1853.977850536
Atomization enthalpy at 298.15 K (kcal/mol): -1864.646131045
Atomization free energy at 298.15 K (kcal/mol): -1712.359736889