Molecule SMILES: C1CC23CCC(CC12)C3
Rotational constants A, B, C (GHz): 2.83125, 1.75812, 1.45497
Dipole moment mu (Debye): 0.098
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1019.9688
Zero-point vibrational energy (Hartree): 0.210652
Internal energy at 0 K (Hartree): -351.163889
Internal energy at 298.15 K (Hartree): -351.156895
Enthalpy at 298.15 K (Hartree): -351.155951
Free energy at 298.15 K (Hartree): -351.19469
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -2220.829024571
Atomization energy at 298.15 K (kcal/mol): -2236.8825873181
Atomization enthalpy at 298.15 K (kcal/mol): -2249.923479356
Atomization free energy at 298.15 K (kcal/mol): -2064.416131231