Molecule SMILES: CC1CC(C)C11CCO1
Rotational constants A, B, C (GHz): 1.85309, 1.76649, 1.12901
Dipole moment mu (Debye): 1.4355
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1217.022
Zero-point vibrational energy (Hartree): 0.20505
Internal energy at 0 K (Hartree): -388.276087
Internal energy at 298.15 K (Hartree): -388.266609
Enthalpy at 298.15 K (Hartree): -388.265665
Free energy at 298.15 K (Hartree): -388.310357
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -2154.5584265901
Atomization energy at 298.15 K (kcal/mol): -2169.0526294721
Atomization enthalpy at 298.15 K (kcal/mol): -2182.09352151
Atomization free energy at 298.15 K (kcal/mol): -2000.0663382991