Molecule SMILES: CCC#CC(CC)C#C
Rotational constants A, B, C (GHz): 2.9129, 0.70104, 0.58815
Dipole moment mu (Debye): 0.6509
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1970.7192
Zero-point vibrational energy (Hartree): 0.179092
Internal energy at 0 K (Hartree): -349.903028
Internal energy at 298.15 K (Hartree): -349.89175
Enthalpy at 298.15 K (Hartree): -349.890806
Free energy at 298.15 K (Hartree): -349.942212
Heat capacity at 298.15 K (cal/mol K): 39.528
Atomization energy at 0 K (kcal/mol): -2057.479019236
Atomization energy at 298.15 K (kcal/mol): -2069.0672279391
Atomization enthalpy at 298.15 K (kcal/mol): -2080.922127967
Atomization free energy at 298.15 K (kcal/mol): -1919.697495615