Molecule SMILES: CC#CC#CCC#N
Rotational constants A, B, C (GHz): 10.00945, 0.61375, 0.58247
Dipole moment mu (Debye): 4.3212
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1811.1505
Zero-point vibrational energy (Hartree): 0.093622
Internal energy at 0 K (Hartree): -324.296643
Internal energy at 298.15 K (Hartree): -324.287707
Enthalpy at 298.15 K (Hartree): -324.286762
Free energy at 298.15 K (Hartree): -324.332961
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1433.2387136171
Atomization energy at 298.15 K (kcal/mol): -1439.1868714281
Atomization enthalpy at 298.15 K (kcal/mol): -1446.297803416
Atomization free energy at 298.15 K (kcal/mol): -1349.2761268901