Molecule SMILES: c1c(oc(n1)C#N)C#N
Rotational constants A, B, C (GHz): 5.49179, 0.99991, 0.84589
Dipole moment mu (Debye): 2.1392
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.1073
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1202.3718
Zero-point vibrational energy (Hartree): 0.055616
Internal energy at 0 K (Hartree): -430.50842
Internal energy at 298.15 K (Hartree): -430.501542
Enthalpy at 298.15 K (Hartree): -430.500598
Free energy at 298.15 K (Hartree): -430.540268
Heat capacity at 298.15 K (cal/mol K): 24.038
Atomization energy at 0 K (kcal/mol): -1228.741060625
Atomization energy at 298.15 K (kcal/mol): -1233.313718708
Atomization enthalpy at 298.15 K (kcal/mol): -1238.6456626811
Atomization free energy at 298.15 K (kcal/mol): -1158.716076297