Molecule SMILES: C#CC1(CNC=N1)C#C
Rotational constants A, B, C (GHz): 2.20561, 1.66373, 1.22595
Dipole moment mu (Debye): 3.2574
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1049.7832
Zero-point vibrational energy (Hartree): 0.111441
Internal energy at 0 K (Hartree): -379.595865
Internal energy at 298.15 K (Hartree): -379.587413
Enthalpy at 298.15 K (Hartree): -379.586469
Free energy at 298.15 K (Hartree): -379.628854
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1568.208369409
Atomization energy at 298.15 K (kcal/mol): -1576.2373470641
Atomization enthalpy at 298.15 K (kcal/mol): -1584.534271062
Atomization free energy at 298.15 K (kcal/mol): -1466.036099011