Molecule SMILES: OC1C2CC3CC2C1O3
Rotational constants A, B, C (GHz): 3.01773, 1.75927, 1.74966
Dipole moment mu (Debye): 2.2705
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 890.886
Zero-point vibrational energy (Hartree): 0.163511
Internal energy at 0 K (Hartree): -423.030546
Internal energy at 298.15 K (Hartree): -423.024217
Enthalpy at 298.15 K (Hartree): -423.023273
Free energy at 298.15 K (Hartree): -423.060855
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1864.4886262861
Atomization energy at 298.15 K (kcal/mol): -1877.4040165241
Atomization enthalpy at 298.15 K (kcal/mol): -1888.072924542
Atomization free energy at 298.15 K (kcal/mol): -1733.996874718