Molecule SMILES: CCC#CC#N
Rotational constants A, B, C (GHz): 21.9297, 1.34235, 1.28507
Dipole moment mu (Debye): 5.2846
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 871.1625
Zero-point vibrational energy (Hartree): 0.084479
Internal energy at 0 K (Hartree): -248.151318
Internal energy at 298.15 K (Hartree): -248.144801
Enthalpy at 298.15 K (Hartree): -248.143857
Free energy at 298.15 K (Hartree): -248.18147
Heat capacity at 298.15 K (cal/mol K): 21.754
Atomization energy at 0 K (kcal/mol): -1149.742070088
Atomization energy at 298.15 K (kcal/mol): -1155.429811664
Atomization enthalpy at 298.15 K (kcal/mol): -1161.356634169
Atomization free energy at 298.15 K (kcal/mol): -1080.164499677