Molecule SMILES: C(#N)C(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.52677, 1.2667, 1.08063
Dipole moment mu (Debye): 5.8798
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1114.2776
Zero-point vibrational energy (Hartree): 0.075192
Internal energy at 0 K (Hartree): -468.824597
Internal energy at 298.15 K (Hartree): -468.815362
Enthalpy at 298.15 K (Hartree): -468.814418
Free energy at 298.15 K (Hartree): -468.85965
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1290.126501041
Atomization energy at 298.15 K (kcal/mol): -1294.99659839
Atomization enthalpy at 298.15 K (kcal/mol): -1301.514534373
Atomization free energy at 298.15 K (kcal/mol): -1208.485697614