Molecule SMILES: C1C(=O)C(N1)(C#N)C#N
Rotational constants A, B, C (GHz): 1.89757, 1.66898, 1.32198
Dipole moment mu (Debye): 5.0047
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1006.6085
Zero-point vibrational energy (Hartree): 0.076474
Internal energy at 0 K (Hartree): -431.659634
Internal energy at 298.15 K (Hartree): -431.651503
Enthalpy at 298.15 K (Hartree): -431.650558
Free energy at 298.15 K (Hartree): -431.692841
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1323.286586637
Atomization energy at 298.15 K (kcal/mol): -1328.8500814311
Atomization enthalpy at 298.15 K (kcal/mol): -1335.367389905
Atomization free energy at 298.15 K (kcal/mol): -1240.743425268