Molecule SMILES: N=C1OC=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.84633, 1.23373, 0.93411
Dipole moment mu (Debye): 4.0447
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1128.3476
Zero-point vibrational energy (Hartree): 0.079201
Internal energy at 0 K (Hartree): -431.707055
Internal energy at 298.15 K (Hartree): -431.700046
Enthalpy at 298.15 K (Hartree): -431.699101
Free energy at 298.15 K (Hartree): -431.7389
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1353.043690926
Atomization energy at 298.15 K (kcal/mol): -1359.311250818
Atomization enthalpy at 298.15 K (kcal/mol): -1365.828559292
Atomization free energy at 298.15 K (kcal/mol): -1269.645862299