Molecule SMILES: c1c(=O)c(con1)C#N
Rotational constants A, B, C (GHz): 3.09457, 1.4984, 1.00957
Dipole moment mu (Debye): 3.8522
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1037.432
Zero-point vibrational energy (Hartree): 0.06633
Internal energy at 0 K (Hartree): -451.542333
Internal energy at 298.15 K (Hartree): -451.535384
Enthalpy at 298.15 K (Hartree): -451.534439
Free energy at 298.15 K (Hartree): -451.574159
Heat capacity at 298.15 K (cal/mol K): 25.028
Atomization energy at 0 K (kcal/mol): -1261.950091923
Atomization energy at 298.15 K (kcal/mol): -1267.366749611
Atomization enthalpy at 298.15 K (kcal/mol): -1273.29106208
Atomization free energy at 298.15 K (kcal/mol): -1185.2779047581