Molecule SMILES: CC12CC1(O)C1CC2C1
Rotational constants A, B, C (GHz): 2.39253, 1.83169, 1.57434
Dipole moment mu (Debye): 1.1243
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 988.7898
Zero-point vibrational energy (Hartree): 0.183858
Internal energy at 0 K (Hartree): -387.052196
Internal energy at 298.15 K (Hartree): -387.044312
Enthalpy at 298.15 K (Hartree): -387.043368
Free energy at 298.15 K (Hartree): -387.083792
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -2014.407428985
Atomization energy at 298.15 K (kcal/mol): -2028.124775725
Atomization enthalpy at 298.15 K (kcal/mol): -2039.979675753
Atomization free energy at 298.15 K (kcal/mol): -1871.6083434001