Molecule SMILES: CC(C#C)N1CC1C#C
Rotational constants A, B, C (GHz): 2.12177, 1.42236, 1.00564
Dipole moment mu (Debye): 1.1694
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1231.8241
Zero-point vibrational energy (Hartree): 0.143967
Internal energy at 0 K (Hartree): -364.708302
Internal energy at 298.15 K (Hartree): -364.698643
Enthalpy at 298.15 K (Hartree): -364.697699
Free energy at 298.15 K (Hartree): -364.742754
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1787.025150272
Atomization energy at 298.15 K (kcal/mol): -1796.9630103051
Atomization enthalpy at 298.15 K (kcal/mol): -1807.038922318
Atomization free energy at 298.15 K (kcal/mol): -1666.022589802