Molecule SMILES: C(C#N)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.46744, 0.89062, 0.78141
Dipole moment mu (Debye): 6.9039
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1410.4349
Zero-point vibrational energy (Hartree): 0.110698
Internal energy at 0 K (Hartree): -454.009232
Internal energy at 298.15 K (Hartree): -453.999698
Enthalpy at 298.15 K (Hartree): -453.998754
Free energy at 298.15 K (Hartree): -454.045226
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1554.248176686
Atomization energy at 298.15 K (kcal/mol): -1561.596934585
Atomization enthalpy at 298.15 K (kcal/mol): -1569.893858583
Atomization free energy at 298.15 K (kcal/mol): -1453.449523489