Molecule SMILES: CC1CC(O)C11CCO1
Rotational constants A, B, C (GHz): 1.88277, 1.78253, 1.14037
Dipole moment mu (Debye): 2.5296
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1165.6499
Zero-point vibrational energy (Hartree): 0.181886
Internal energy at 0 K (Hartree): -424.201025
Internal energy at 298.15 K (Hartree): -424.191888
Enthalpy at 298.15 K (Hartree): -424.190944
Free energy at 298.15 K (Hartree): -424.234882
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1971.1231131831
Atomization energy at 298.15 K (kcal/mol): -1984.053563637
Atomization enthalpy at 298.15 K (kcal/mol): -1995.908463665
Atomization free energy at 298.15 K (kcal/mol): -1829.4868017751