Molecule SMILES: CC#CC(C)C#CC
Rotational constants A, B, C (GHz): 3.05836, 0.93507, 0.74744
Dipole moment mu (Debye): 0.2647
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1565.875
Zero-point vibrational energy (Hartree): 0.150234
Internal energy at 0 K (Hartree): -310.626044
Internal energy at 298.15 K (Hartree): -310.615401
Enthalpy at 298.15 K (Hartree): -310.614457
Free energy at 298.15 K (Hartree): -310.664595
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1787.859737242
Atomization energy at 298.15 K (kcal/mol): -1797.1801284191
Atomization enthalpy at 298.15 K (kcal/mol): -1807.256667941
Atomization free energy at 298.15 K (kcal/mol): -1672.1790806011