Molecule SMILES: CN=C1C=C(N)ON=N1
Rotational constants A, B, C (GHz): 1.54282, 1.10926, 0.66264
Dipole moment mu (Debye): 3.1378
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1607.8145
Zero-point vibrational energy (Hartree): 0.106512
Internal energy at 0 K (Hartree): -450.183296
Internal energy at 298.15 K (Hartree): -450.171104
Enthalpy at 298.15 K (Hartree): -450.17016
Free energy at 298.15 K (Hartree): -450.225643
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1502.599793423
Atomization energy at 298.15 K (kcal/mol): -1508.280004891
Atomization enthalpy at 298.15 K (kcal/mol): -1516.576928889
Atomization free energy at 298.15 K (kcal/mol): -1405.427514737