Molecule SMILES: NC(=O)C(O)CC#N
Rotational constants A, B, C (GHz): 4.46681, 1.18407, 1.01028
Dipole moment mu (Debye): 6.006
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1093.0464
Zero-point vibrational energy (Hartree): 0.106286
Internal energy at 0 K (Hartree): -415.904565
Internal energy at 298.15 K (Hartree): -415.89605
Enthalpy at 298.15 K (Hartree): -415.895106
Free energy at 298.15 K (Hartree): -415.938278
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1392.416743131
Atomization energy at 298.15 K (kcal/mol): -1399.515752448
Atomization enthalpy at 298.15 K (kcal/mol): -1407.22030795
Atomization free energy at 298.15 K (kcal/mol): -1299.31386031