Molecule SMILES: CC1CC(C)(O1)C1CC1
Rotational constants A, B, C (GHz): 3.67002, 0.99653, 0.96834
Dipole moment mu (Debye): 1.4771
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1380.4196
Zero-point vibrational energy (Hartree): 0.204378
Internal energy at 0 K (Hartree): -388.273373
Internal energy at 298.15 K (Hartree): -388.263698
Enthalpy at 298.15 K (Hartree): -388.262753
Free energy at 298.15 K (Hartree): -388.308183
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -2152.855367164
Atomization energy at 298.15 K (kcal/mol): -2167.225950773
Atomization enthalpy at 298.15 K (kcal/mol): -2180.266215302
Atomization free energy at 298.15 K (kcal/mol): -1998.702133733