Molecule SMILES: c1c(con1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.68434, 1.21492, 0.91364
Dipole moment mu (Debye): 1.4842
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.3086
LUMO energy (Hartree): -0.1099
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1127.3657
Zero-point vibrational energy (Hartree): 0.066132
Internal energy at 0 K (Hartree): -451.552662
Internal energy at 298.15 K (Hartree): -451.545479
Enthalpy at 298.15 K (Hartree): -451.544535
Free energy at 298.15 K (Hartree): -451.585192
Heat capacity at 298.15 K (cal/mol K): 24.902
Atomization energy at 0 K (kcal/mol): -1268.431632384
Atomization energy at 298.15 K (kcal/mol): -1273.701452966
Atomization enthalpy at 298.15 K (kcal/mol): -1279.626392944
Atomization free energy at 298.15 K (kcal/mol): -1192.2012115551