Molecule SMILES: C(=O)c1c(onn1)C#N
Rotational constants A, B, C (GHz): 2.38212, 1.59073, 0.9538
Dipole moment mu (Debye): 0.9516
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2963
LUMO energy (Hartree): -0.1254
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1076.5378
Zero-point vibrational energy (Hartree): 0.052823
Internal energy at 0 K (Hartree): -467.585588
Internal energy at 298.15 K (Hartree): -467.578295
Enthalpy at 298.15 K (Hartree): -467.577351
Free energy at 298.15 K (Hartree): -467.617978
Heat capacity at 298.15 K (cal/mol K): 25.007
Atomization energy at 0 K (kcal/mol): -1140.488822374
Atomization energy at 298.15 K (kcal/mol): -1144.800436713
Atomization enthalpy at 298.15 K (kcal/mol): -1150.132380686
Atomization free energy at 298.15 K (kcal/mol): -1070.5479242521