Molecule SMILES: CC1CC2(C)CC(C)C12
Rotational constants A, B, C (GHz): 2.07722, 1.61509, 1.09551
Dipole moment mu (Debye): 0.164
Isotropic polarizability alpha (Bohr^3): 92.52
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1260.3291
Zero-point vibrational energy (Hartree): 0.228626
Internal energy at 0 K (Hartree): -352.341493
Internal energy at 298.15 K (Hartree): -352.331759
Enthalpy at 298.15 K (Hartree): -352.330815
Free energy at 298.15 K (Hartree): -352.375717
Heat capacity at 298.15 K (cal/mol K): 38.193
Atomization energy at 0 K (kcal/mol): -2331.9345130931
Atomization energy at 298.15 K (kcal/mol): -2348.0458066681
Atomization enthalpy at 298.15 K (kcal/mol): -2362.272690716
Atomization free energy at 298.15 K (kcal/mol): -2164.2986212881