Molecule SMILES: CC12CC(C)(C1)CCC2
Rotational constants A, B, C (GHz): 2.37099, 1.61912, 1.17662
Dipole moment mu (Debye): 0.1322
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1194.8427
Zero-point vibrational energy (Hartree): 0.230679
Internal energy at 0 K (Hartree): -352.376178
Internal energy at 298.15 K (Hartree): -352.367357
Enthalpy at 298.15 K (Hartree): -352.366413
Free energy at 298.15 K (Hartree): -352.408555
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -2353.699662758
Atomization energy at 298.15 K (kcal/mol): -2370.3838720501
Atomization enthalpy at 298.15 K (kcal/mol): -2384.610756098
Atomization free energy at 298.15 K (kcal/mol): -2184.90476183