Molecule SMILES: CC#CC1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.21264, 1.14695, 0.95566
Dipole moment mu (Debye): 3.9609
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1325.4757
Zero-point vibrational energy (Hartree): 0.134589
Internal energy at 0 K (Hartree): -380.842236
Internal energy at 298.15 K (Hartree): -380.832106
Enthalpy at 298.15 K (Hartree): -380.831161
Free energy at 298.15 K (Hartree): -380.879063
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1722.465769334
Atomization energy at 298.15 K (kcal/mol): -1731.2188923751
Atomization enthalpy at 298.15 K (kcal/mol): -1740.701180874
Atomization free energy at 298.15 K (kcal/mol): -1609.330916706