Molecule SMILES: CC(C#N)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.77488, 1.11681, 0.82396
Dipole moment mu (Debye): 2.2715
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1318.7241
Zero-point vibrational energy (Hartree): 0.110964
Internal energy at 0 K (Hartree): -454.008257
Internal energy at 298.15 K (Hartree): -453.99887
Enthalpy at 298.15 K (Hartree): -453.997926
Free energy at 298.15 K (Hartree): -454.043924
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1553.6363554111
Atomization energy at 298.15 K (kcal/mol): -1561.077357133
Atomization enthalpy at 298.15 K (kcal/mol): -1569.374281131
Atomization free energy at 298.15 K (kcal/mol): -1452.632506771