Molecule SMILES: CCOC1CC(C)C1O
Rotational constants A, B, C (GHz): 2.45752, 1.04179, 0.98503
Dipole moment mu (Debye): 2.4726
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1408.24
Zero-point vibrational energy (Hartree): 0.20422
Internal energy at 0 K (Hartree): -425.414719
Internal energy at 298.15 K (Hartree): -425.404446
Enthalpy at 298.15 K (Hartree): -425.403502
Free energy at 298.15 K (Hartree): -425.450225
Heat capacity at 298.15 K (cal/mol K): 37.985
Atomization energy at 0 K (kcal/mol): -2104.8754015151
Atomization energy at 298.15 K (kcal/mol): -2118.870107233
Atomization enthalpy at 298.15 K (kcal/mol): -2131.910999271
Atomization free energy at 298.15 K (kcal/mol): -1950.902890676