Molecule SMILES: CC(C)(C)C(C)(C)C#C
Rotational constants A, B, C (GHz): 1.95352, 1.40095, 1.25485
Dipole moment mu (Debye): 0.508
Isotropic polarizability alpha (Bohr^3): 93.84
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1249.1841
Zero-point vibrational energy (Hartree): 0.224529
Internal energy at 0 K (Hartree): -352.334728
Internal energy at 298.15 K (Hartree): -352.323167
Enthalpy at 298.15 K (Hartree): -352.322222
Free energy at 298.15 K (Hartree): -352.370159
Heat capacity at 298.15 K (cal/mol K): 44.748
Atomization energy at 0 K (kcal/mol): -2327.689414708
Atomization energy at 298.15 K (kcal/mol): -2342.6542493401
Atomization enthalpy at 298.15 K (kcal/mol): -2356.880505879
Atomization free energy at 298.15 K (kcal/mol): -2160.8109262661