Molecule SMILES: c1c(non1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.84145, 1.22714, 0.93004
Dipole moment mu (Debye): 2.7766
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.3298
LUMO energy (Hartree): -0.1329
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1100.1624
Zero-point vibrational energy (Hartree): 0.053793
Internal energy at 0 K (Hartree): -467.568095
Internal energy at 298.15 K (Hartree): -467.561024
Enthalpy at 298.15 K (Hartree): -467.56008
Free energy at 298.15 K (Hartree): -467.600608
Heat capacity at 298.15 K (cal/mol K): 24.086
Atomization energy at 0 K (kcal/mol): -1129.511807437
Atomization energy at 298.15 K (kcal/mol): -1133.962728774
Atomization enthalpy at 298.15 K (kcal/mol): -1139.2946727471
Atomization free energy at 298.15 K (kcal/mol): -1059.648092922