Molecule SMILES: c1nc(oc(=O)n1)C#N
Rotational constants A, B, C (GHz): 3.78056, 1.32873, 0.98318
Dipole moment mu (Debye): 2.4398
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.1357
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1051.6111
Zero-point vibrational energy (Hartree): 0.054679
Internal energy at 0 K (Hartree): -467.652176
Internal energy at 298.15 K (Hartree): -467.645277
Enthalpy at 298.15 K (Hartree): -467.644332
Free energy at 298.15 K (Hartree): -467.684246
Heat capacity at 298.15 K (cal/mol K): 24.002
Atomization energy at 0 K (kcal/mol): -1182.273391666
Atomization energy at 298.15 K (kcal/mol): -1186.8322445511
Atomization enthalpy at 298.15 K (kcal/mol): -1192.1635610151
Atomization free energy at 298.15 K (kcal/mol): -1112.131690664