Molecule SMILES: CC(C)OCC1CCC1
Rotational constants A, B, C (GHz): 4.09962, 0.69625, 0.62317
Dipole moment mu (Debye): 0.8691
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1906.134
Zero-point vibrational energy (Hartree): 0.227524
Internal energy at 0 K (Hartree): -389.483335
Internal energy at 298.15 K (Hartree): -389.472697
Enthalpy at 298.15 K (Hartree): -389.471753
Free energy at 298.15 K (Hartree): -389.520219
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -2284.2657919081
Atomization energy at 298.15 K (kcal/mol): -2299.809189838
Atomization enthalpy at 298.15 K (kcal/mol): -2314.036073886
Atomization free energy at 298.15 K (kcal/mol): -2118.043050371