Molecule SMILES: CC1C2CC11COCC21
Rotational constants A, B, C (GHz): 2.80609, 1.52969, 1.38948
Dipole moment mu (Debye): 1.5984
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1055.2398
Zero-point vibrational energy (Hartree): 0.184706
Internal energy at 0 K (Hartree): -387.017955
Internal energy at 298.15 K (Hartree): -387.010292
Enthalpy at 298.15 K (Hartree): -387.009347
Free energy at 298.15 K (Hartree): -387.049874
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1992.920893316
Atomization energy at 298.15 K (kcal/mol): -2006.7769195451
Atomization enthalpy at 298.15 K (kcal/mol): -2018.631192064
Atomization free energy at 298.15 K (kcal/mol): -1850.3244931381