Molecule SMILES: C#CC(C#C)N1CCC1
Rotational constants A, B, C (GHz): 2.30618, 1.36055, 1.01213
Dipole moment mu (Debye): 0.9112
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1224.7725
Zero-point vibrational energy (Hartree): 0.145428
Internal energy at 0 K (Hartree): -364.703909
Internal energy at 298.15 K (Hartree): -364.694673
Enthalpy at 298.15 K (Hartree): -364.693729
Free energy at 298.15 K (Hartree): -364.738094
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1784.2685032351
Atomization energy at 298.15 K (kcal/mol): -1794.4717995751
Atomization enthalpy at 298.15 K (kcal/mol): -1804.547711588
Atomization free energy at 298.15 K (kcal/mol): -1663.0983978621