Molecule SMILES: N=C1C=NON=C1C#C
Rotational constants A, B, C (GHz): 3.14783, 1.5246, 1.02713
Dipole moment mu (Debye): 2.2286
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1047.4445
Zero-point vibrational energy (Hartree): 0.076219
Internal energy at 0 K (Hartree): -431.552555
Internal energy at 298.15 K (Hartree): -431.545187
Enthalpy at 298.15 K (Hartree): -431.544243
Free energy at 298.15 K (Hartree): -431.584679
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1256.093550426
Atomization energy at 298.15 K (kcal/mol): -1262.135834587
Atomization enthalpy at 298.15 K (kcal/mol): -1268.65377057
Atomization free energy at 298.15 K (kcal/mol): -1172.87079681