Molecule SMILES: CC1CC2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.70505, 1.56236, 1.20685
Dipole moment mu (Debye): 1.636
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1113.9483
Zero-point vibrational energy (Hartree): 0.182261
Internal energy at 0 K (Hartree): -387.043627
Internal energy at 298.15 K (Hartree): -387.035317
Enthalpy at 298.15 K (Hartree): -387.034373
Free energy at 298.15 K (Hartree): -387.076537
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -2009.0303043641
Atomization energy at 298.15 K (kcal/mol): -2022.4803322701
Atomization enthalpy at 298.15 K (kcal/mol): -2034.335232298
Atomization free energy at 298.15 K (kcal/mol): -1867.055765605