Molecule SMILES: c1c(=O)nc(on1)C#N
Rotational constants A, B, C (GHz): 3.72795, 1.30903, 0.96883
Dipole moment mu (Debye): 2.787
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): -0.1179
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1065.4804
Zero-point vibrational energy (Hartree): 0.053917
Internal energy at 0 K (Hartree): -467.58984
Internal energy at 298.15 K (Hartree): -467.582901
Enthalpy at 298.15 K (Hartree): -467.581957
Free energy at 298.15 K (Hartree): -467.621957
Heat capacity at 298.15 K (cal/mol K): 24.27
Atomization energy at 0 K (kcal/mol): -1143.156990642
Atomization energy at 298.15 K (kcal/mol): -1147.690743167
Atomization enthalpy at 298.15 K (kcal/mol): -1153.02268714
Atomization free energy at 298.15 K (kcal/mol): -1073.044782563