Molecule SMILES: N=C1ON=NC=C1
Rotational constants A, B, C (GHz): 6.01629, 2.85945, 1.93823
Dipole moment mu (Debye): 2.2291
Isotropic polarizability alpha (Bohr^3): 53.47
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 590.5461
Zero-point vibrational energy (Hartree): 0.066811
Internal energy at 0 K (Hartree): -355.446449
Internal energy at 298.15 K (Hartree): -355.440906
Enthalpy at 298.15 K (Hartree): -355.439962
Free energy at 298.15 K (Hartree): -355.475873
Heat capacity at 298.15 K (cal/mol K): 19.975
Atomization energy at 0 K (kcal/mol): -997.207182368
Atomization energy at 298.15 K (kcal/mol): -1002.616309948
Atomization enthalpy at 298.15 K (kcal/mol): -1007.949508939
Atomization free energy at 298.15 K (kcal/mol): -930.544391262