Molecule SMILES: N=C1ON=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.826, 1.23008, 0.93082
Dipole moment mu (Debye): 2.5848
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1143.8279
Zero-point vibrational energy (Hartree): 0.075532
Internal energy at 0 K (Hartree): -431.585971
Internal energy at 298.15 K (Hartree): -431.578357
Enthalpy at 298.15 K (Hartree): -431.577413
Free energy at 298.15 K (Hartree): -431.618356
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1277.06239117
Atomization energy at 298.15 K (kcal/mol): -1282.950308117
Atomization enthalpy at 298.15 K (kcal/mol): -1289.4682441
Atomization free energy at 298.15 K (kcal/mol): -1194.003417403