Molecule SMILES: CC#CCCC(C)(C)C
Rotational constants A, B, C (GHz): 3.71384, 0.58305, 0.57303
Dipole moment mu (Debye): 0.1612
Isotropic polarizability alpha (Bohr^3): 98.93
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 2132.7322
Zero-point vibrational energy (Hartree): 0.225198
Internal energy at 0 K (Hartree): -352.350493
Internal energy at 298.15 K (Hartree): -352.338386
Enthalpy at 298.15 K (Hartree): -352.337442
Free energy at 298.15 K (Hartree): -352.389551
Heat capacity at 298.15 K (cal/mol K): 43.204
Atomization energy at 0 K (kcal/mol): -2337.582094093
Atomization energy at 298.15 K (kcal/mol): -2352.2043088111
Atomization enthalpy at 298.15 K (kcal/mol): -2366.431192859
Atomization free energy at 298.15 K (kcal/mol): -2172.979580794