Molecule SMILES: CNC(=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 5.01477, 0.80774, 0.7017
Dipole moment mu (Debye): 4.957
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1522.1223
Zero-point vibrational energy (Hartree): 0.110679
Internal energy at 0 K (Hartree): -454.004279
Internal energy at 298.15 K (Hartree): -453.994553
Enthalpy at 298.15 K (Hartree): -453.993608
Free energy at 298.15 K (Hartree): -454.040445
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1551.140124609
Atomization energy at 298.15 K (kcal/mol): -1558.36840078
Atomization enthalpy at 298.15 K (kcal/mol): -1566.664697269
Atomization free energy at 298.15 K (kcal/mol): -1450.44940296