Molecule SMILES: c1nc(no1)C#CC#N
Rotational constants A, B, C (GHz): 10.0875, 0.68743, 0.64357
Dipole moment mu (Debye): 4.6417
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1542.9372
Zero-point vibrational energy (Hartree): 0.055274
Internal energy at 0 K (Hartree): -430.442569
Internal energy at 298.15 K (Hartree): -430.435601
Enthalpy at 298.15 K (Hartree): -430.434657
Free energy at 298.15 K (Hartree): -430.474941
Heat capacity at 298.15 K (cal/mol K): 23.953
Atomization energy at 0 K (kcal/mol): -1187.418965466
Atomization energy at 298.15 K (kcal/mol): -1191.9351477391
Atomization enthalpy at 298.15 K (kcal/mol): -1197.267091712
Atomization free energy at 298.15 K (kcal/mol): -1117.722795854