Molecule SMILES: CCCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.36001, 0.98624, 0.81405
Dipole moment mu (Debye): 0.0034
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.378
Electronic spatial extent r2 (Bohr^2): 1545.6439
Zero-point vibrational energy (Hartree): 0.244627
Internal energy at 0 K (Hartree): -315.49024
Internal energy at 298.15 K (Hartree): -315.479198
Enthalpy at 298.15 K (Hartree): -315.478254
Free energy at 298.15 K (Hartree): -315.526677
Heat capacity at 298.15 K (cal/mol K): 40.338
Atomization energy at 0 K (kcal/mol): -2328.78002535
Atomization energy at 298.15 K (kcal/mol): -2344.9584623881
Atomization enthalpy at 298.15 K (kcal/mol): -2359.77896995
Atomization free energy at 298.15 K (kcal/mol): -2158.288967595