Molecule SMILES: C#CC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.35977, 1.58524, 1.11323
Dipole moment mu (Debye): 4.2054
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1077.4486
Zero-point vibrational energy (Hartree): 0.11277
Internal energy at 0 K (Hartree): -379.56348
Internal energy at 298.15 K (Hartree): -379.555864
Enthalpy at 298.15 K (Hartree): -379.55492
Free energy at 298.15 K (Hartree): -379.595688
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1547.8864904441
Atomization energy at 298.15 K (kcal/mol): -1556.440065623
Atomization enthalpy at 298.15 K (kcal/mol): -1564.736989621
Atomization free energy at 298.15 K (kcal/mol): -1445.224135517