Molecule SMILES: CC(C)C#CC#CC#N
Rotational constants A, B, C (GHz): 7.58651, 0.46245, 0.44438
Dipole moment mu (Debye): 6.5747
Isotropic polarizability alpha (Bohr^3): 109.13
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 2363.8787
Zero-point vibrational energy (Hartree): 0.122922
Internal energy at 0 K (Hartree): -363.59399
Internal energy at 298.15 K (Hartree): -363.584247
Enthalpy at 298.15 K (Hartree): -363.583303
Free energy at 298.15 K (Hartree): -363.629457
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1715.6359613781
Atomization energy at 298.15 K (kcal/mol): -1723.7440051671
Atomization enthalpy at 298.15 K (kcal/mol): -1732.63392517
Atomization free energy at 298.15 K (kcal/mol): -1608.6412843151