Molecule SMILES: COC1CCC1(C)OC
Rotational constants A, B, C (GHz): 2.73401, 1.08681, 0.98185
Dipole moment mu (Debye): 1.1643
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1376.09
Zero-point vibrational energy (Hartree): 0.202886
Internal energy at 0 K (Hartree): -425.400661
Internal energy at 298.15 K (Hartree): -425.390063
Enthalpy at 298.15 K (Hartree): -425.389119
Free energy at 298.15 K (Hartree): -425.436241
Heat capacity at 298.15 K (cal/mol K): 38.545
Atomization energy at 0 K (kcal/mol): -2096.0538799931
Atomization energy at 298.15 K (kcal/mol): -2109.844645286
Atomization enthalpy at 298.15 K (kcal/mol): -2122.885537324
Atomization free energy at 298.15 K (kcal/mol): -1942.1278048201