Molecule SMILES: CC(C)C1CC2C(C)C12
Rotational constants A, B, C (GHz): 2.4947, 1.15783, 1.057
Dipole moment mu (Debye): 0.197
Isotropic polarizability alpha (Bohr^3): 92.46
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1351.6746
Zero-point vibrational energy (Hartree): 0.228601
Internal energy at 0 K (Hartree): -352.335558
Internal energy at 298.15 K (Hartree): -352.325644
Enthalpy at 298.15 K (Hartree): -352.3247
Free energy at 298.15 K (Hartree): -352.369921
Heat capacity at 298.15 K (cal/mol K): 38.484
Atomization energy at 0 K (kcal/mol): -2328.210247178
Atomization energy at 298.15 K (kcal/mol): -2344.2085891331
Atomization enthalpy at 298.15 K (kcal/mol): -2358.435473181
Atomization free energy at 298.15 K (kcal/mol): -2160.661579124