Molecule SMILES: CCC1(C)CC2(C)CC12
Rotational constants A, B, C (GHz): 3.01849, 1.09962, 1.02115
Dipole moment mu (Debye): 0.2387
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1367.865
Zero-point vibrational energy (Hartree): 0.22769
Internal energy at 0 K (Hartree): -352.344194
Internal energy at 298.15 K (Hartree): -352.334141
Enthalpy at 298.15 K (Hartree): -352.333196
Free energy at 298.15 K (Hartree): -352.378347
Heat capacity at 298.15 K (cal/mol K): 39.376
Atomization energy at 0 K (kcal/mol): -2333.6294149021
Atomization energy at 298.15 K (kcal/mol): -2349.5405331061
Atomization enthalpy at 298.15 K (kcal/mol): -2363.766789645
Atomization free energy at 298.15 K (kcal/mol): -2165.9489699581