Molecule SMILES: CCC1(CC(C1)C)CC
Rotational constants A, B, C (GHz): 2.2901, 1.08939, 0.88305
Dipole moment mu (Debye): 0.09
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1526.2805
Zero-point vibrational energy (Hartree): 0.250842
Internal energy at 0 K (Hartree): -353.564485
Internal energy at 298.15 K (Hartree): -353.553541
Enthalpy at 298.15 K (Hartree): -353.552597
Free energy at 298.15 K (Hartree): -353.600169
Heat capacity at 298.15 K (cal/mol K): 41.636
Atomization energy at 0 K (kcal/mol): -2471.521380107
Atomization energy at 298.15 K (kcal/mol): -2488.6504932801
Atomization enthalpy at 298.15 K (kcal/mol): -2504.063369338
Atomization free energy at 298.15 K (kcal/mol): -2291.43068967