Molecule SMILES: CCC#CC#CCC#N
Rotational constants A, B, C (GHz): 8.45755, 0.42898, 0.41139
Dipole moment mu (Debye): 4.4888
Isotropic polarizability alpha (Bohr^3): 98.02
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 2556.5968
Zero-point vibrational energy (Hartree): 0.122556
Internal energy at 0 K (Hartree): -363.584476
Internal energy at 298.15 K (Hartree): -363.574434
Enthalpy at 298.15 K (Hartree): -363.57349
Free energy at 298.15 K (Hartree): -363.621641
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1709.6658407521
Atomization energy at 298.15 K (kcal/mol): -1717.5862593501
Atomization enthalpy at 298.15 K (kcal/mol): -1726.476179353
Atomization free energy at 298.15 K (kcal/mol): -1603.7366739711