Molecule SMILES: CN=C1C=C(O)NN=N1
Rotational constants A, B, C (GHz): 3.98428, 1.14395, 0.89513
Dipole moment mu (Debye): 4.7513
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1238.4322
Zero-point vibrational energy (Hartree): 0.111685
Internal energy at 0 K (Hartree): -450.089629
Internal energy at 298.15 K (Hartree): -450.08102
Enthalpy at 298.15 K (Hartree): -450.080076
Free energy at 298.15 K (Hartree): -450.123257
Heat capacity at 298.15 K (cal/mol K): 30.976
Atomization energy at 0 K (kcal/mol): -1443.82290792
Atomization energy at 298.15 K (kcal/mol): -1451.7514841351
Atomization enthalpy at 298.15 K (kcal/mol): -1460.048408133
Atomization free energy at 298.15 K (kcal/mol): -1341.179378263