Molecule SMILES: C(C#N)OC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.23954, 0.83945, 0.70377
Dipole moment mu (Debye): 5.2301
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1464.1767
Zero-point vibrational energy (Hartree): 0.087694
Internal energy at 0 K (Hartree): -489.942657
Internal energy at 298.15 K (Hartree): -489.93355
Enthalpy at 298.15 K (Hartree): -489.932605
Free energy at 298.15 K (Hartree): -489.978348
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1376.1385321621
Atomization energy at 298.15 K (kcal/mol): -1381.977503407
Atomization enthalpy at 298.15 K (kcal/mol): -1389.087807886
Atomization free energy at 298.15 K (kcal/mol): -1288.264681838