Molecule SMILES: CC(C)C1CCC11CC1
Rotational constants A, B, C (GHz): 2.34689, 1.3272, 0.95935
Dipole moment mu (Debye): 0.1424
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1357.8655
Zero-point vibrational energy (Hartree): 0.228348
Internal energy at 0 K (Hartree): -352.340959
Internal energy at 298.15 K (Hartree): -352.331083
Enthalpy at 298.15 K (Hartree): -352.330139
Free energy at 298.15 K (Hartree): -352.375284
Heat capacity at 298.15 K (cal/mol K): 38.484
Atomization energy at 0 K (kcal/mol): -2331.599423287
Atomization energy at 298.15 K (kcal/mol): -2347.6216105841
Atomization enthalpy at 298.15 K (kcal/mol): -2361.848494632
Atomization free energy at 298.15 K (kcal/mol): -2164.0269098911