Molecule SMILES: CC1CC2OCC3C1C23
Rotational constants A, B, C (GHz): 2.45785, 1.75718, 1.69525
Dipole moment mu (Debye): 1.6224
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 972.7372
Zero-point vibrational energy (Hartree): 0.185652
Internal energy at 0 K (Hartree): -387.094484
Internal energy at 298.15 K (Hartree): -387.086975
Enthalpy at 298.15 K (Hartree): -387.086031
Free energy at 298.15 K (Hartree): -387.126562
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -2040.9435295771
Atomization energy at 298.15 K (kcal/mol): -2054.8961921921
Atomization enthalpy at 298.15 K (kcal/mol): -2066.75109222
Atomization free energy at 298.15 K (kcal/mol): -1898.44690333