Molecule SMILES: CCC1(C)CC2CCC12
Rotational constants A, B, C (GHz): 2.77169, 1.19748, 1.09825
Dipole moment mu (Debye): 0.0882
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1300.9863
Zero-point vibrational energy (Hartree): 0.229151
Internal energy at 0 K (Hartree): -352.339076
Internal energy at 298.15 K (Hartree): -352.329584
Enthalpy at 298.15 K (Hartree): -352.328639
Free energy at 298.15 K (Hartree): -352.373267
Heat capacity at 298.15 K (cal/mol K): 37.352
Atomization energy at 0 K (kcal/mol): -2330.41782384
Atomization energy at 298.15 K (kcal/mol): -2346.6809745931
Atomization enthalpy at 298.15 K (kcal/mol): -2360.907231132
Atomization free energy at 298.15 K (kcal/mol): -2162.7612242381