Molecule SMILES: COC1CC(C)(C1)OC
Rotational constants A, B, C (GHz): 3.89733, 0.90569, 0.87823
Dipole moment mu (Debye): 0.4286
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1466.4675
Zero-point vibrational energy (Hartree): 0.203019
Internal energy at 0 K (Hartree): -425.400313
Internal energy at 298.15 K (Hartree): -425.38995
Enthalpy at 298.15 K (Hartree): -425.389006
Free energy at 298.15 K (Hartree): -425.435407
Heat capacity at 298.15 K (cal/mol K): 38.338
Atomization energy at 0 K (kcal/mol): -2095.8355068611
Atomization energy at 298.15 K (kcal/mol): -2109.7737367691
Atomization enthalpy at 298.15 K (kcal/mol): -2122.814628807
Atomization free energy at 298.15 K (kcal/mol): -1941.604462314