Molecule SMILES: C1CC11OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.2226, 1.41034, 1.34015
Dipole moment mu (Debye): 1.3275
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1020.098
Zero-point vibrational energy (Hartree): 0.161038
Internal energy at 0 K (Hartree): -385.829239
Internal energy at 298.15 K (Hartree): -385.822565
Enthalpy at 298.15 K (Hartree): -385.821621
Free energy at 298.15 K (Hartree): -385.860036
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1874.842524786
Atomization energy at 298.15 K (kcal/mol): -1887.542051928
Atomization enthalpy at 298.15 K (kcal/mol): -1898.210959946
Atomization free energy at 298.15 K (kcal/mol): -1744.913021282