Molecule SMILES: OC(C#N)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.91789, 1.09551, 0.83003
Dipole moment mu (Debye): 3.0477
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1274.5202
Zero-point vibrational energy (Hartree): 0.087372
Internal energy at 0 K (Hartree): -489.927469
Internal energy at 298.15 K (Hartree): -489.918564
Enthalpy at 298.15 K (Hartree): -489.91762
Free energy at 298.15 K (Hartree): -489.962279
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1366.60792547
Atomization energy at 298.15 K (kcal/mol): -1372.573653533
Atomization enthalpy at 298.15 K (kcal/mol): -1379.684585521
Atomization free energy at 298.15 K (kcal/mol): -1278.181239717