Molecule SMILES: N=C1ON=CN=CC1=N
Rotational constants A, B, C (GHz): 2.59242, 1.91488, 1.22923
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 948.7691
Zero-point vibrational energy (Hartree): 0.089388
Internal energy at 0 K (Hartree): -448.862913
Internal energy at 298.15 K (Hartree): -448.855644
Enthalpy at 298.15 K (Hartree): -448.8547
Free energy at 298.15 K (Hartree): -448.895175
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1301.89919739
Atomization energy at 298.15 K (kcal/mol): -1308.891530177
Atomization enthalpy at 298.15 K (kcal/mol): -1316.002462165
Atomization free energy at 298.15 K (kcal/mol): -1211.769452211