Molecule SMILES: c1c(nno1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.74044, 1.23651, 0.9293
Dipole moment mu (Debye): 3.7665
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.3169
LUMO energy (Hartree): -0.1194
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1100.1038
Zero-point vibrational energy (Hartree): 0.052865
Internal energy at 0 K (Hartree): -467.59057
Internal energy at 298.15 K (Hartree): -467.583185
Enthalpy at 298.15 K (Hartree): -467.582241
Free energy at 298.15 K (Hartree): -467.623251
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1143.6150722121
Atomization energy at 298.15 K (kcal/mol): -1147.8689557231
Atomization enthalpy at 298.15 K (kcal/mol): -1153.200899696
Atomization free energy at 298.15 K (kcal/mol): -1073.856779209