Molecule SMILES: C#CCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.15791, 1.47526, 1.07264
Dipole moment mu (Debye): 4.6892
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1163.2372
Zero-point vibrational energy (Hartree): 0.135216
Internal energy at 0 K (Hartree): -380.82331
Internal energy at 298.15 K (Hartree): -380.814411
Enthalpy at 298.15 K (Hartree): -380.813467
Free energy at 298.15 K (Hartree): -380.857144
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1710.5895340001
Atomization energy at 298.15 K (kcal/mol): -1720.1151206201
Atomization enthalpy at 298.15 K (kcal/mol): -1729.598036628
Atomization free energy at 298.15 K (kcal/mol): -1595.5765469351