Molecule SMILES: N=C1CC(=O)C(N1)C#N
Rotational constants A, B, C (GHz): 2.48788, 1.44605, 1.02612
Dipole moment mu (Debye): 3.2272
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1113.0503
Zero-point vibrational energy (Hartree): 0.101137
Internal energy at 0 K (Hartree): -432.905034
Internal energy at 298.15 K (Hartree): -432.896952
Enthalpy at 298.15 K (Hartree): -432.896008
Free energy at 298.15 K (Hartree): -432.938796
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1476.934675323
Atomization energy at 298.15 K (kcal/mol): -1484.306023546
Atomization enthalpy at 298.15 K (kcal/mol): -1492.009951539
Atomization free energy at 298.15 K (kcal/mol): -1381.368819677