Molecule SMILES: CCC(C#CC)C#CC
Rotational constants A, B, C (GHz): 1.72672, 0.89118, 0.61105
Dipole moment mu (Debye): 0.297
Isotropic polarizability alpha (Bohr^3): 97.01
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1906.7555
Zero-point vibrational energy (Hartree): 0.178636
Internal energy at 0 K (Hartree): -349.915044
Internal energy at 298.15 K (Hartree): -349.903052
Enthalpy at 298.15 K (Hartree): -349.902108
Free energy at 298.15 K (Hartree): -349.955667
Heat capacity at 298.15 K (cal/mol K): 39.866
Atomization energy at 0 K (kcal/mol): -2065.0191673801
Atomization energy at 298.15 K (kcal/mol): -2076.1593346571
Atomization enthalpy at 298.15 K (kcal/mol): -2088.014234685
Atomization free energy at 298.15 K (kcal/mol): -1928.1406292101