Molecule SMILES: CC(=O)NCC(O)C#N
Rotational constants A, B, C (GHz): 3.80919, 0.76409, 0.66669
Dipole moment mu (Debye): 4.5865
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1625.8182
Zero-point vibrational energy (Hartree): 0.133887
Internal energy at 0 K (Hartree): -455.185445
Internal energy at 298.15 K (Hartree): -455.175107
Enthalpy at 298.15 K (Hartree): -455.174163
Free energy at 298.15 K (Hartree): -455.223231
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1664.4808001891
Atomization energy at 298.15 K (kcal/mol): -1673.10214634
Atomization enthalpy at 298.15 K (kcal/mol): -1682.585062348
Atomization free energy at 298.15 K (kcal/mol): -1551.435681348