Molecule SMILES: c1c(n(cn1)C=O)C#N
Rotational constants A, B, C (GHz): 2.28291, 1.73341, 0.98528
Dipole moment mu (Debye): 1.1883
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1072.0954
Zero-point vibrational energy (Hartree): 0.079331
Internal energy at 0 K (Hartree): -431.731366
Internal energy at 298.15 K (Hartree): -431.724175
Enthalpy at 298.15 K (Hartree): -431.723231
Free energy at 298.15 K (Hartree): -431.76352
Heat capacity at 298.15 K (cal/mol K): 25.4
Atomization energy at 0 K (kcal/mol): -1368.299062225
Atomization energy at 298.15 K (kcal/mol): -1374.4524154791
Atomization enthalpy at 298.15 K (kcal/mol): -1380.970351462
Atomization free energy at 298.15 K (kcal/mol): -1285.095133879