Molecule SMILES: N=C1ON=C(C=N1)C#N
Rotational constants A, B, C (GHz): 5.81352, 1.08851, 0.91684
Dipole moment mu (Debye): 0.6114
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.1342
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1136.3218
Zero-point vibrational energy (Hartree): 0.065891
Internal energy at 0 K (Hartree): -447.694242
Internal energy at 298.15 K (Hartree): -447.68712
Enthalpy at 298.15 K (Hartree): -447.686176
Free energy at 298.15 K (Hartree): -447.727117
Heat capacity at 298.15 K (cal/mol K): 25.353
Atomization energy at 0 K (kcal/mol): -1196.399246765
Atomization energy at 298.15 K (kcal/mol): -1201.706717887
Atomization enthalpy at 298.15 K (kcal/mol): -1207.631657865
Atomization free energy at 298.15 K (kcal/mol): -1120.025126375