Molecule SMILES: CCC(CC)(CC)CC
Rotational constants A, B, C (GHz): 1.49219, 1.49216, 0.94156
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 98.32
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3576
Electronic spatial extent r2 (Bohr^2): 1499.3539
Zero-point vibrational energy (Hartree): 0.273944
Internal energy at 0 K (Hartree): -354.77195
Internal energy at 298.15 K (Hartree): -354.760047
Enthalpy at 298.15 K (Hartree): -354.759102
Free energy at 298.15 K (Hartree): -354.808244
Heat capacity at 298.15 K (cal/mol K): 45.36
Atomization energy at 0 K (kcal/mol): -2601.364914878
Atomization energy at 298.15 K (kcal/mol): -2619.6693524081
Atomization enthalpy at 298.15 K (kcal/mol): -2636.267592967
Atomization free energy at 298.15 K (kcal/mol): -2408.2860431591