Molecule SMILES: C#Cc1cnoc1C#N
Rotational constants A, B, C (GHz): 2.03075, 1.88953, 0.9788
Dipole moment mu (Debye): 3.9319
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1077.6844
Zero-point vibrational energy (Hartree): 0.065633
Internal energy at 0 K (Hartree): -414.375706
Internal energy at 298.15 K (Hartree): -414.368435
Enthalpy at 298.15 K (Hartree): -414.36749
Free energy at 298.15 K (Hartree): -414.407823
Heat capacity at 298.15 K (cal/mol K): 26.312
Atomization energy at 0 K (kcal/mol): -1294.066002543
Atomization energy at 298.15 K (kcal/mol): -1299.281229842
Atomization enthalpy at 298.15 K (kcal/mol): -1305.205542311
Atomization free energy at 298.15 K (kcal/mol): -1217.8324441691