Molecule SMILES: C1C2CC11COC3C2C13
Rotational constants A, B, C (GHz): 3.14546, 2.03688, 1.71629
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 859.6778
Zero-point vibrational energy (Hartree): 0.161884
Internal energy at 0 K (Hartree): -385.75613
Internal energy at 298.15 K (Hartree): -385.750046
Enthalpy at 298.15 K (Hartree): -385.749102
Free energy at 298.15 K (Hartree): -385.785965
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1828.965969305
Atomization energy at 298.15 K (kcal/mol): -1842.0357267571
Atomization enthalpy at 298.15 K (kcal/mol): -1852.704634775
Atomization free energy at 298.15 K (kcal/mol): -1698.432802143