Molecule SMILES: N=C1ON=C(C=N1)C#C
Rotational constants A, B, C (GHz): 5.84402, 1.08456, 0.91479
Dipole moment mu (Debye): 3.7443
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.1101
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1164.4871
Zero-point vibrational energy (Hartree): 0.076419
Internal energy at 0 K (Hartree): -431.59642
Internal energy at 298.15 K (Hartree): -431.588957
Enthalpy at 298.15 K (Hartree): -431.588013
Free energy at 298.15 K (Hartree): -431.629446
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1283.619232711
Atomization energy at 298.15 K (kcal/mol): -1289.601903517
Atomization enthalpy at 298.15 K (kcal/mol): -1296.1198395
Atomization free energy at 298.15 K (kcal/mol): -1200.962492213