Molecule SMILES: c1cn[nH]c1C#CC#N
Rotational constants A, B, C (GHz): 9.45712, 0.67836, 0.63296
Dipole moment mu (Debye): 3.2907
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1598.2324
Zero-point vibrational energy (Hartree): 0.080291
Internal energy at 0 K (Hartree): -394.540463
Internal energy at 298.15 K (Hartree): -394.533178
Enthalpy at 298.15 K (Hartree): -394.532234
Free energy at 298.15 K (Hartree): -394.572991
Heat capacity at 298.15 K (cal/mol K): 25.997
Atomization energy at 0 K (kcal/mol): -1385.181564361
Atomization energy at 298.15 K (kcal/mol): -1391.2765592781
Atomization enthalpy at 298.15 K (kcal/mol): -1397.794495261
Atomization free energy at 298.15 K (kcal/mol): -1302.468348053