Molecule SMILES: CC1CC2(C1)C1COC21
Rotational constants A, B, C (GHz): 3.83344, 1.10898, 1.05609
Dipole moment mu (Debye): 1.663
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1245.6282
Zero-point vibrational energy (Hartree): 0.182613
Internal energy at 0 K (Hartree): -387.033274
Internal energy at 298.15 K (Hartree): -387.024969
Enthalpy at 298.15 K (Hartree): -387.024025
Free energy at 298.15 K (Hartree): -387.066337
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -2002.5337036871
Atomization energy at 298.15 K (kcal/mol): -2015.9868691381
Atomization enthalpy at 298.15 K (kcal/mol): -2027.841769166
Atomization free energy at 298.15 K (kcal/mol): -1860.655173805