Molecule SMILES: C1C(N=CO1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.23096, 1.68617, 1.23504
Dipole moment mu (Debye): 4.6401
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.3085
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 987.717
Zero-point vibrational energy (Hartree): 0.078223
Internal energy at 0 K (Hartree): -431.680847
Internal energy at 298.15 K (Hartree): -431.673223
Enthalpy at 298.15 K (Hartree): -431.672279
Free energy at 298.15 K (Hartree): -431.713792
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1336.5979350541
Atomization energy at 298.15 K (kcal/mol): -1342.479576911
Atomization enthalpy at 298.15 K (kcal/mol): -1348.997512894
Atomization free energy at 298.15 K (kcal/mol): -1253.890366327