Molecule SMILES: COC1CC(C)OC1C
Rotational constants A, B, C (GHz): 2.2449, 1.30018, 0.93251
Dipole moment mu (Debye): 2.1162
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1369.8412
Zero-point vibrational energy (Hartree): 0.204564
Internal energy at 0 K (Hartree): -425.434537
Internal energy at 298.15 K (Hartree): -425.424482
Enthalpy at 298.15 K (Hartree): -425.423538
Free energy at 298.15 K (Hartree): -425.469828
Heat capacity at 298.15 K (cal/mol K): 37.102
Atomization energy at 0 K (kcal/mol): -2117.311374877
Atomization energy at 298.15 K (kcal/mol): -2131.4428775571
Atomization enthalpy at 298.15 K (kcal/mol): -2144.483769595
Atomization free energy at 298.15 K (kcal/mol): -1963.2039496031