Molecule SMILES: CC1=NC(=N)N=C(O)N1
Rotational constants A, B, C (GHz): 2.03842, 1.9106, 0.99233
Dipole moment mu (Debye): 6.2623
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1128.6352
Zero-point vibrational energy (Hartree): 0.114263
Internal energy at 0 K (Hartree): -450.187399
Internal energy at 298.15 K (Hartree): -450.179353
Enthalpy at 298.15 K (Hartree): -450.178409
Free energy at 298.15 K (Hartree): -450.220368
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1505.17446285
Atomization energy at 298.15 K (kcal/mol): -1513.456326632
Atomization enthalpy at 298.15 K (kcal/mol): -1521.75325063
Atomization free energy at 298.15 K (kcal/mol): -1402.117404762