Molecule SMILES: OC1C2CC(C3CC3)C12
Rotational constants A, B, C (GHz): 3.12921, 1.14289, 1.04398
Dipole moment mu (Debye): 1.2923
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1255.4982
Zero-point vibrational energy (Hartree): 0.183383
Internal energy at 0 K (Hartree): -387.038775
Internal energy at 298.15 K (Hartree): -387.030349
Enthalpy at 298.15 K (Hartree): -387.029405
Free energy at 298.15 K (Hartree): -387.071926
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -2005.985630696
Atomization energy at 298.15 K (kcal/mol): -2019.362867558
Atomization enthalpy at 298.15 K (kcal/mol): -2031.217767586
Atomization free energy at 298.15 K (kcal/mol): -1864.162321606