Molecule SMILES: C#CC1CN(C1)CC#N
Rotational constants A, B, C (GHz): 4.20366, 0.82967, 0.76312
Dipole moment mu (Debye): 4.1491
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1468.813
Zero-point vibrational energy (Hartree): 0.134961
Internal energy at 0 K (Hartree): -380.816339
Internal energy at 298.15 K (Hartree): -380.807444
Enthalpy at 298.15 K (Hartree): -380.806499
Free energy at 298.15 K (Hartree): -380.850723
Heat capacity at 298.15 K (cal/mol K): 32.143
Atomization energy at 0 K (kcal/mol): -1706.2151687611
Atomization energy at 298.15 K (kcal/mol): -1715.743265417
Atomization enthalpy at 298.15 K (kcal/mol): -1725.225553916
Atomization free energy at 298.15 K (kcal/mol): -1591.5473116461