Molecule SMILES: NC1(C#N)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.49643, 1.54022, 1.39266
Dipole moment mu (Debye): 4.9494
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 975.8647
Zero-point vibrational energy (Hartree): 0.10067
Internal energy at 0 K (Hartree): -432.835848
Internal energy at 298.15 K (Hartree): -432.827719
Enthalpy at 298.15 K (Hartree): -432.826775
Free energy at 298.15 K (Hartree): -432.868553
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1433.519837649
Atomization energy at 298.15 K (kcal/mol): -1440.861692949
Atomization enthalpy at 298.15 K (kcal/mol): -1448.565620942
Atomization free energy at 298.15 K (kcal/mol): -1337.29070499