Molecule SMILES: C#CC#CCN1CC1
Rotational constants A, B, C (GHz): 5.5157, 0.96261, 0.88056
Dipole moment mu (Debye): 0.6043
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1279.335
Zero-point vibrational energy (Hartree): 0.117303
Internal energy at 0 K (Hartree): -325.433615
Internal energy at 298.15 K (Hartree): -325.425452
Enthalpy at 298.15 K (Hartree): -325.424508
Free energy at 298.15 K (Hartree): -325.466631
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1518.847256451
Atomization energy at 298.15 K (kcal/mol): -1527.0575842071
Atomization enthalpy at 298.15 K (kcal/mol): -1535.355135714
Atomization free energy at 298.15 K (kcal/mol): -1419.4416732341