Molecule SMILES: C1OC11CC2CC1C2
Rotational constants A, B, C (GHz): 4.23661, 1.86073, 1.82345
Dipole moment mu (Debye): 1.8421
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 814.6172
Zero-point vibrational energy (Hartree): 0.156183
Internal energy at 0 K (Hartree): -347.773538
Internal energy at 298.15 K (Hartree): -347.767301
Enthalpy at 298.15 K (Hartree): -347.766357
Free energy at 298.15 K (Hartree): -347.803621
Heat capacity at 298.15 K (cal/mol K): 25.921
Atomization energy at 0 K (kcal/mol): -1743.737696925
Atomization energy at 298.15 K (kcal/mol): -1755.822265247
Atomization enthalpy at 298.15 K (kcal/mol): -1765.898804769
Atomization free energy at 298.15 K (kcal/mol): -1622.4872704