Molecule SMILES: COC(C)C1(O)CC1C
Rotational constants A, B, C (GHz): 1.96231, 1.46944, 0.9865
Dipole moment mu (Debye): 1.5273
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1316.1441
Zero-point vibrational energy (Hartree): 0.202329
Internal energy at 0 K (Hartree): -425.402811
Internal energy at 298.15 K (Hartree): -425.391839
Enthalpy at 298.15 K (Hartree): -425.390895
Free energy at 298.15 K (Hartree): -425.438802
Heat capacity at 298.15 K (cal/mol K): 40.36
Atomization energy at 0 K (kcal/mol): -2097.403024343
Atomization energy at 298.15 K (kcal/mol): -2110.9591012701
Atomization enthalpy at 298.15 K (kcal/mol): -2123.999993308
Atomization free energy at 298.15 K (kcal/mol): -1943.7348553691