Molecule SMILES: CCC(C)CC(C)C
Rotational constants A, B, C (GHz): 3.71946, 0.88556, 0.86583
Dipole moment mu (Debye): 0.0392
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3736
Electronic spatial extent r2 (Bohr^2): 1551.254
Zero-point vibrational energy (Hartree): 0.244501
Internal energy at 0 K (Hartree): -315.492776
Internal energy at 298.15 K (Hartree): -315.481721
Enthalpy at 298.15 K (Hartree): -315.480777
Free energy at 298.15 K (Hartree): -315.528973
Heat capacity at 298.15 K (cal/mol K): 40.391
Atomization energy at 0 K (kcal/mol): -2330.371388174
Atomization energy at 298.15 K (kcal/mol): -2346.5416675951
Atomization enthalpy at 298.15 K (kcal/mol): -2361.362175157
Atomization free energy at 298.15 K (kcal/mol): -2159.729728259