Molecule SMILES: C#CCN1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.266, 1.01469, 0.98095
Dipole moment mu (Debye): 1.4661
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1241.6936
Zero-point vibrational energy (Hartree): 0.146879
Internal energy at 0 K (Hartree): -364.668382
Internal energy at 298.15 K (Hartree): -364.660739
Enthalpy at 298.15 K (Hartree): -364.659795
Free energy at 298.15 K (Hartree): -364.700809
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -1761.974990992
Atomization energy at 298.15 K (kcal/mol): -1773.177909169
Atomization enthalpy at 298.15 K (kcal/mol): -1783.253821182
Atomization free energy at 298.15 K (kcal/mol): -1639.701724797