Molecule SMILES: C#CC1NC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.57179, 1.33379, 1.02439
Dipole moment mu (Debye): 4.1728
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1116.9427
Zero-point vibrational energy (Hartree): 0.07601
Internal energy at 0 K (Hartree): -394.47278
Internal energy at 298.15 K (Hartree): -394.464431
Enthalpy at 298.15 K (Hartree): -394.463487
Free energy at 298.15 K (Hartree): -394.506018
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1342.709872714
Atomization energy at 298.15 K (kcal/mol): -1348.137198055
Atomization enthalpy at 298.15 K (kcal/mol): -1354.655134038
Atomization free energy at 298.15 K (kcal/mol): -1260.442187796