Molecule SMILES: C#Cc1nc(on1)C#N
Rotational constants A, B, C (GHz): 6.67302, 0.96032, 0.8395
Dipole moment mu (Debye): 3.1634
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1223.3754
Zero-point vibrational energy (Hartree): 0.053736
Internal energy at 0 K (Hartree): -430.427929
Internal energy at 298.15 K (Hartree): -430.420805
Enthalpy at 298.15 K (Hartree): -430.41986
Free energy at 298.15 K (Hartree): -430.459881
Heat capacity at 298.15 K (cal/mol K): 25.244
Atomization energy at 0 K (kcal/mol): -1178.232233706
Atomization energy at 298.15 K (kcal/mol): -1182.650524575
Atomization enthalpy at 298.15 K (kcal/mol): -1187.9818410391
Atomization free energy at 298.15 K (kcal/mol): -1108.272510314