Molecule SMILES: COC(C)CC1(O)CC1
Rotational constants A, B, C (GHz): 2.53546, 1.0243, 0.90391
Dipole moment mu (Debye): 1.3856
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1450.6201
Zero-point vibrational energy (Hartree): 0.202637
Internal energy at 0 K (Hartree): -425.404017
Internal energy at 298.15 K (Hartree): -425.393251
Enthalpy at 298.15 K (Hartree): -425.392307
Free energy at 298.15 K (Hartree): -425.440196
Heat capacity at 298.15 K (cal/mol K): 39.647
Atomization energy at 0 K (kcal/mol): -2098.1598001971
Atomization energy at 298.15 K (kcal/mol): -2111.8451439781
Atomization enthalpy at 298.15 K (kcal/mol): -2124.886036016
Atomization free energy at 298.15 K (kcal/mol): -1944.6096029151