Molecule SMILES: CC1CC(C)(CCO)C1
Rotational constants A, B, C (GHz): 2.945, 0.82718, 0.74796
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1666.9447
Zero-point vibrational energy (Hartree): 0.227334
Internal energy at 0 K (Hartree): -389.486061
Internal energy at 298.15 K (Hartree): -389.475325
Enthalpy at 298.15 K (Hartree): -389.474381
Free energy at 298.15 K (Hartree): -389.521861
Heat capacity at 298.15 K (cal/mol K): 40.316
Atomization energy at 0 K (kcal/mol): -2285.9763814421
Atomization energy at 298.15 K (kcal/mol): -2301.4582834901
Atomization enthalpy at 298.15 K (kcal/mol): -2315.685167538
Atomization free energy at 298.15 K (kcal/mol): -2119.0734201491