Molecule SMILES: C#CCC#CCN1CC1
Rotational constants A, B, C (GHz): 3.18458, 0.77941, 0.68611
Dipole moment mu (Debye): 1.2051
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1653.4861
Zero-point vibrational energy (Hartree): 0.145361
Internal energy at 0 K (Hartree): -364.708327
Internal energy at 298.15 K (Hartree): -364.698579
Enthalpy at 298.15 K (Hartree): -364.697635
Free energy at 298.15 K (Hartree): -364.745546
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1787.0408379971
Atomization energy at 298.15 K (kcal/mol): -1796.9228497291
Atomization enthalpy at 298.15 K (kcal/mol): -1806.998761742
Atomization free energy at 298.15 K (kcal/mol): -1667.7745949301