Molecule SMILES: CC1(C)CC2(C)CCC12
Rotational constants A, B, C (GHz): 2.36503, 1.50658, 1.17252
Dipole moment mu (Debye): 0.0756
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1221.3977
Zero-point vibrational energy (Hartree): 0.228
Internal energy at 0 K (Hartree): -352.347472
Internal energy at 298.15 K (Hartree): -352.337757
Enthalpy at 298.15 K (Hartree): -352.336813
Free energy at 298.15 K (Hartree): -352.381515
Heat capacity at 298.15 K (cal/mol K): 38.593
Atomization energy at 0 K (kcal/mol): -2335.686389404
Atomization energy at 298.15 K (kcal/mol): -2351.8096056501
Atomization enthalpy at 298.15 K (kcal/mol): -2366.036489698
Atomization free energy at 298.15 K (kcal/mol): -2167.93691847