Molecule SMILES: C1C2CC3C4CCC12C34
Rotational constants A, B, C (GHz): 2.52952, 2.16956, 1.59201
Dipole moment mu (Debye): 0.1052
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 935.9082
Zero-point vibrational energy (Hartree): 0.186943
Internal energy at 0 K (Hartree): -349.940847
Internal energy at 298.15 K (Hartree): -349.934236
Enthalpy at 298.15 K (Hartree): -349.933292
Free energy at 298.15 K (Hartree): -349.971273
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -2081.2107821071
Atomization energy at 298.15 K (kcal/mol): -2095.7275753131
Atomization enthalpy at 298.15 K (kcal/mol): -2107.582475341
Atomization free energy at 298.15 K (kcal/mol): -1937.9335346641