Molecule SMILES: c1c(c(n[nH]1)C#N)C=O
Rotational constants A, B, C (GHz): 2.2586, 1.6171, 0.94238
Dipole moment mu (Debye): 5.3669
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1113.8407
Zero-point vibrational energy (Hartree): 0.079538
Internal energy at 0 K (Hartree): -431.710761
Internal energy at 298.15 K (Hartree): -431.703489
Enthalpy at 298.15 K (Hartree): -431.702545
Free energy at 298.15 K (Hartree): -431.743041
Heat capacity at 298.15 K (cal/mol K): 25.787
Atomization energy at 0 K (kcal/mol): -1355.36923928
Atomization energy at 298.15 K (kcal/mol): -1361.471764305
Atomization enthalpy at 298.15 K (kcal/mol): -1367.989700288
Atomization free energy at 298.15 K (kcal/mol): -1272.244377068