Molecule SMILES: CC1CC(CCO)C1C
Rotational constants A, B, C (GHz): 3.39764, 0.76535, 0.69047
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1745.5271
Zero-point vibrational energy (Hartree): 0.227954
Internal energy at 0 K (Hartree): -389.483791
Internal energy at 298.15 K (Hartree): -389.473064
Enthalpy at 298.15 K (Hartree): -389.47212
Free energy at 298.15 K (Hartree): -389.519666
Heat capacity at 298.15 K (cal/mol K): 39.877
Atomization energy at 0 K (kcal/mol): -2284.5519360121
Atomization energy at 298.15 K (kcal/mol): -2300.0394856411
Atomization enthalpy at 298.15 K (kcal/mol): -2314.266369689
Atomization free energy at 298.15 K (kcal/mol): -2117.696037894