Molecule SMILES: CC1(C)C2CC11CCC21
Rotational constants A, B, C (GHz): 2.45161, 1.74279, 1.44782
Dipole moment mu (Debye): 0.2206
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1060.3504
Zero-point vibrational energy (Hartree): 0.20614
Internal energy at 0 K (Hartree): -351.03301
Internal energy at 298.15 K (Hartree): -351.02476
Enthalpy at 298.15 K (Hartree): -351.023816
Free energy at 298.15 K (Hartree): -351.064887
Heat capacity at 298.15 K (cal/mol K): 34.725
Atomization energy at 0 K (kcal/mol): -2138.70127416
Atomization energy at 298.15 K (kcal/mol): -2153.9666856031
Atomization enthalpy at 298.15 K (kcal/mol): -2167.007577641
Atomization free energy at 298.15 K (kcal/mol): -1982.9635805041