Molecule SMILES: CC(C)COC1CCC1
Rotational constants A, B, C (GHz): 4.27757, 0.692, 0.62359
Dipole moment mu (Debye): 0.8539
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1908.239
Zero-point vibrational energy (Hartree): 0.227581
Internal energy at 0 K (Hartree): -389.485258
Internal energy at 298.15 K (Hartree): -389.474677
Enthalpy at 298.15 K (Hartree): -389.473733
Free energy at 298.15 K (Hartree): -389.521874
Heat capacity at 298.15 K (cal/mol K): 38.846
Atomization energy at 0 K (kcal/mol): -2285.472491715
Atomization energy at 298.15 K (kcal/mol): -2301.051657658
Atomization enthalpy at 298.15 K (kcal/mol): -2315.278541706
Atomization free energy at 298.15 K (kcal/mol): -2119.0815777661