Molecule SMILES: c1nc(no1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.83171, 1.26785, 0.95264
Dipole moment mu (Debye): 4.4146
Isotropic polarizability alpha (Bohr^3): 59.25
HOMO energy (Hartree): -0.3207
LUMO energy (Hartree): -0.1253
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1081.0647
Zero-point vibrational energy (Hartree): 0.054396
Internal energy at 0 K (Hartree): -467.604358
Internal energy at 298.15 K (Hartree): -467.597331
Enthalpy at 298.15 K (Hartree): -467.596387
Free energy at 298.15 K (Hartree): -467.636874
Heat capacity at 298.15 K (cal/mol K): 23.796
Atomization energy at 0 K (kcal/mol): -1152.267166304
Atomization energy at 298.15 K (kcal/mol): -1156.745698037
Atomization enthalpy at 298.15 K (kcal/mol): -1162.07764201
Atomization free energy at 298.15 K (kcal/mol): -1082.405334316