Molecule SMILES: CC1=C(NN=N1)OC=N
Rotational constants A, B, C (GHz): 3.19433, 1.35689, 0.95801
Dipole moment mu (Debye): 5.8179
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1162.8708
Zero-point vibrational energy (Hartree): 0.113355
Internal energy at 0 K (Hartree): -450.125382
Internal energy at 298.15 K (Hartree): -450.117143
Enthalpy at 298.15 K (Hartree): -450.116199
Free energy at 298.15 K (Hartree): -450.159713
Heat capacity at 298.15 K (cal/mol K): 28.926
Atomization energy at 0 K (kcal/mol): -1466.258237197
Atomization energy at 298.15 K (kcal/mol): -1474.418991742
Atomization enthalpy at 298.15 K (kcal/mol): -1482.71591574
Atomization free energy at 298.15 K (kcal/mol): -1364.055846367