Molecule SMILES: CCC(C)CC
Rotational constants A, B, C (GHz): 6.53322, 1.83734, 1.58068
Dipole moment mu (Debye): 0.067
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.303
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3874
Electronic spatial extent r2 (Bohr^2): 855.476
Zero-point vibrational energy (Hartree): 0.188227
Internal energy at 0 K (Hartree): -236.916125
Internal energy at 298.15 K (Hartree): -236.907738
Enthalpy at 298.15 K (Hartree): -236.906794
Free energy at 298.15 K (Hartree): -236.948351
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1776.899037539
Atomization energy at 298.15 K (kcal/mol): -1789.41093949
Atomization enthalpy at 298.15 K (kcal/mol): -1800.67472604
Atomization free energy at 298.15 K (kcal/mol): -1648.761699739