Molecule SMILES: NC1C(NC1C#N)C#C
Rotational constants A, B, C (GHz): 3.63125, 1.04773, 0.90463
Dipole moment mu (Debye): 3.4643
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1259.1376
Zero-point vibrational energy (Hartree): 0.124305
Internal energy at 0 K (Hartree): -396.871967
Internal energy at 298.15 K (Hartree): -396.863045
Enthalpy at 298.15 K (Hartree): -396.862101
Free energy at 298.15 K (Hartree): -396.90596
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1592.518068069
Atomization energy at 298.15 K (kcal/mol): -1601.140041729
Atomization enthalpy at 298.15 K (kcal/mol): -1610.029961732
Atomization free energy at 298.15 K (kcal/mol): -1483.982228902