Molecule SMILES: c1nc(on1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.74301, 1.31377, 0.97245
Dipole moment mu (Debye): 2.8012
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.329
LUMO energy (Hartree): -0.1419
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1064.1902
Zero-point vibrational energy (Hartree): 0.054259
Internal energy at 0 K (Hartree): -467.601622
Internal energy at 298.15 K (Hartree): -467.594571
Enthalpy at 298.15 K (Hartree): -467.593627
Free energy at 298.15 K (Hartree): -467.634195
Heat capacity at 298.15 K (cal/mol K): 23.812
Atomization energy at 0 K (kcal/mol): -1150.5503016801
Atomization energy at 298.15 K (kcal/mol): -1155.013773197
Atomization enthalpy at 298.15 K (kcal/mol): -1160.3457171701
Atomization free energy at 298.15 K (kcal/mol): -1080.724237705