Molecule SMILES: CCC(C)C(C)CC
Rotational constants A, B, C (GHz): 3.53569, 1.03922, 0.86478
Dipole moment mu (Debye): 0.0249
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.378
Electronic spatial extent r2 (Bohr^2): 1473.941
Zero-point vibrational energy (Hartree): 0.244833
Internal energy at 0 K (Hartree): -315.487648
Internal energy at 298.15 K (Hartree): -315.47668
Enthalpy at 298.15 K (Hartree): -315.475736
Free energy at 298.15 K (Hartree): -315.52357
Heat capacity at 298.15 K (cal/mol K): 40.332
Atomization energy at 0 K (kcal/mol): -2327.153522022
Atomization energy at 298.15 K (kcal/mol): -2343.3783947261
Atomization enthalpy at 298.15 K (kcal/mol): -2358.198902288
Atomization free energy at 298.15 K (kcal/mol): -2156.339297132