Molecule SMILES: OC1C2CC(C2)C11CC1
Rotational constants A, B, C (GHz): 2.3992, 1.80834, 1.37933
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1029.9471
Zero-point vibrational energy (Hartree): 0.18468
Internal energy at 0 K (Hartree): -387.064153
Internal energy at 298.15 K (Hartree): -387.056482
Enthalpy at 298.15 K (Hartree): -387.055538
Free energy at 298.15 K (Hartree): -387.095774
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -2021.910554098
Atomization energy at 298.15 K (kcal/mol): -2035.7615602551
Atomization enthalpy at 298.15 K (kcal/mol): -2047.616460283
Atomization free energy at 298.15 K (kcal/mol): -1879.1271562381