Molecule SMILES: CCC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.91115, 1.21193, 1.14641
Dipole moment mu (Debye): 0.2081
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1242.2288
Zero-point vibrational energy (Hartree): 0.208058
Internal energy at 0 K (Hartree): -351.132871
Internal energy at 298.15 K (Hartree): -351.124491
Enthalpy at 298.15 K (Hartree): -351.123546
Free energy at 298.15 K (Hartree): -351.165882
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -2201.3649504091
Atomization energy at 298.15 K (kcal/mol): -2216.5487856821
Atomization enthalpy at 298.15 K (kcal/mol): -2229.589050211
Atomization free energy at 298.15 K (kcal/mol): -2046.3388519591