Molecule SMILES: C#CC1=C(CCC1)C#N
Rotational constants A, B, C (GHz): 1.93484, 1.72105, 0.93026
Dipole moment mu (Debye): 4.3958
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1210.1207
Zero-point vibrational energy (Hartree): 0.124636
Internal energy at 0 K (Hartree): -363.6226
Internal energy at 298.15 K (Hartree): -363.614233
Enthalpy at 298.15 K (Hartree): -363.613288
Free energy at 298.15 K (Hartree): -363.6558
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1733.588993868
Atomization energy at 298.15 K (kcal/mol): -1742.5604900411
Atomization enthalpy at 298.15 K (kcal/mol): -1751.449782535
Atomization free energy at 298.15 K (kcal/mol): -1625.1717539021