Molecule SMILES: CC1=NC(O)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.04145, 1.9307, 0.99844
Dipole moment mu (Debye): 2.2474
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1123.044
Zero-point vibrational energy (Hartree): 0.115115
Internal energy at 0 K (Hartree): -450.202147
Internal energy at 298.15 K (Hartree): -450.194315
Enthalpy at 298.15 K (Hartree): -450.193371
Free energy at 298.15 K (Hartree): -450.235028
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1514.428965582
Atomization energy at 298.15 K (kcal/mol): -1522.84511629
Atomization enthalpy at 298.15 K (kcal/mol): -1531.142040288
Atomization free energy at 298.15 K (kcal/mol): -1411.316686702