Molecule SMILES: OC1=NN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.66254, 1.48911, 0.955
Dipole moment mu (Debye): 5.8826
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1115.5886
Zero-point vibrational energy (Hartree): 0.090082
Internal energy at 0 K (Hartree): -486.095549
Internal energy at 298.15 K (Hartree): -486.087782
Enthalpy at 298.15 K (Hartree): -486.086838
Free energy at 298.15 K (Hartree): -486.128022
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1311.204528351
Atomization energy at 298.15 K (kcal/mol): -1317.883734147
Atomization enthalpy at 298.15 K (kcal/mol): -1324.994666135
Atomization free energy at 298.15 K (kcal/mol): -1220.951163899