Molecule SMILES: c1c(oc(n1)CN)C#N
Rotational constants A, B, C (GHz): 4.18552, 0.99191, 0.84377
Dipole moment mu (Debye): 4.6005
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1305.63
Zero-point vibrational energy (Hartree): 0.102724
Internal energy at 0 K (Hartree): -432.901701
Internal energy at 298.15 K (Hartree): -432.893624
Enthalpy at 298.15 K (Hartree): -432.89268
Free energy at 298.15 K (Hartree): -432.93575
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1474.843187826
Atomization energy at 298.15 K (kcal/mol): -1482.217673594
Atomization enthalpy at 298.15 K (kcal/mol): -1489.921601587
Atomization free energy at 298.15 K (kcal/mol): -1379.457427263