Molecule SMILES: CN=C1ON=C(N)C=N1
Rotational constants A, B, C (GHz): 4.86301, 1.10895, 0.91022
Dipole moment mu (Debye): 4.5773
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1232.5804
Zero-point vibrational energy (Hartree): 0.112025
Internal energy at 0 K (Hartree): -450.092557
Internal energy at 298.15 K (Hartree): -450.084149
Enthalpy at 298.15 K (Hartree): -450.083205
Free energy at 298.15 K (Hartree): -450.126366
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1445.660254272
Atomization energy at 298.15 K (kcal/mol): -1453.714959796
Atomization enthalpy at 298.15 K (kcal/mol): -1462.011883794
Atomization free energy at 298.15 K (kcal/mol): -1343.130303744