Molecule SMILES: CC1C2CC(O)(C2)C1C
Rotational constants A, B, C (GHz): 2.35613, 1.69108, 1.23726
Dipole moment mu (Debye): 1.2421
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1121.2719
Zero-point vibrational energy (Hartree): 0.206423
Internal energy at 0 K (Hartree): -388.290528
Internal energy at 298.15 K (Hartree): -388.281628
Enthalpy at 298.15 K (Hartree): -388.280684
Free energy at 298.15 K (Hartree): -388.323168
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2163.620284059
Atomization energy at 298.15 K (kcal/mol): -2178.4771871431
Atomization enthalpy at 298.15 K (kcal/mol): -2191.518079181
Atomization free energy at 298.15 K (kcal/mol): -2008.1053560981