Molecule SMILES: C#CC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 4.4236, 0.98167, 0.8482
Dipole moment mu (Debye): 4.7541
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1284.619
Zero-point vibrational energy (Hartree): 0.101471
Internal energy at 0 K (Hartree): -395.707858
Internal energy at 298.15 K (Hartree): -395.699784
Enthalpy at 298.15 K (Hartree): -395.69884
Free energy at 298.15 K (Hartree): -395.740898
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1489.880813502
Atomization energy at 298.15 K (kcal/mol): -1497.2578093061
Atomization enthalpy at 298.15 K (kcal/mol): -1504.961737299
Atomization free energy at 298.15 K (kcal/mol): -1394.1179200301