Molecule SMILES: CC1CC(C)C(O)C1C
Rotational constants A, B, C (GHz): 2.26571, 1.36137, 1.05957
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1295.4196
Zero-point vibrational energy (Hartree): 0.228964
Internal energy at 0 K (Hartree): -389.512592
Internal energy at 298.15 K (Hartree): -389.502348
Enthalpy at 298.15 K (Hartree): -389.501404
Free energy at 298.15 K (Hartree): -389.547148
Heat capacity at 298.15 K (cal/mol K): 39.684
Atomization energy at 0 K (kcal/mol): -2302.624822721
Atomization energy at 298.15 K (kcal/mol): -2318.4154591971
Atomization enthalpy at 298.15 K (kcal/mol): -2332.642343245
Atomization free energy at 298.15 K (kcal/mol): -2134.9412402321