Molecule SMILES: c1c(=O)onc(n1)C#N
Rotational constants A, B, C (GHz): 5.89436, 1.09392, 0.92268
Dipole moment mu (Debye): 2.5835
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): -0.1427
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1111.3952
Zero-point vibrational energy (Hartree): 0.053868
Internal energy at 0 K (Hartree): -467.590926
Internal energy at 298.15 K (Hartree): -467.584059
Enthalpy at 298.15 K (Hartree): -467.583114
Free energy at 298.15 K (Hartree): -467.62279
Heat capacity at 298.15 K (cal/mol K): 24.355
Atomization energy at 0 K (kcal/mol): -1143.838465416
Atomization energy at 298.15 K (kcal/mol): -1148.417398589
Atomization enthalpy at 298.15 K (kcal/mol): -1153.748715053
Atomization free energy at 298.15 K (kcal/mol): -1073.5674975601