Molecule SMILES: COC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 3.11629, 1.65967, 1.33803
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1016.1615
Zero-point vibrational energy (Hartree): 0.173229
Internal energy at 0 K (Hartree): -386.11928
Internal energy at 298.15 K (Hartree): -386.109543
Enthalpy at 298.15 K (Hartree): -386.108599
Free energy at 298.15 K (Hartree): -386.15283
Heat capacity at 298.15 K (cal/mol K): 36.065
Atomization energy at 0 K (kcal/mol): -1823.6754409261
Atomization energy at 298.15 K (kcal/mol): -1835.340205727
Atomization enthalpy at 298.15 K (kcal/mol): -1846.602737259
Atomization free energy at 298.15 K (kcal/mol): -1690.9736026601