Molecule SMILES: C#CC1(NC1C#N)C#C
Rotational constants A, B, C (GHz): 2.54078, 1.32987, 1.01469
Dipole moment mu (Debye): 4.439
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1141.9435
Zero-point vibrational energy (Hartree): 0.086398
Internal energy at 0 K (Hartree): -378.372802
Internal energy at 298.15 K (Hartree): -378.364105
Enthalpy at 298.15 K (Hartree): -378.363161
Free energy at 298.15 K (Hartree): -378.406201
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1428.576949256
Atomization energy at 298.15 K (kcal/mol): -1434.6750817181
Atomization enthalpy at 298.15 K (kcal/mol): -1441.786013706
Atomization free energy at 298.15 K (kcal/mol): -1340.0329193201