Molecule SMILES: OC1=NC(O)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.05531, 2.00484, 1.01488
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1059.8776
Zero-point vibrational energy (Hartree): 0.092776
Internal energy at 0 K (Hartree): -486.143708
Internal energy at 298.15 K (Hartree): -486.136732
Enthalpy at 298.15 K (Hartree): -486.135788
Free energy at 298.15 K (Hartree): -486.175265
Heat capacity at 298.15 K (cal/mol K): 26.842
Atomization energy at 0 K (kcal/mol): -1341.424734282
Atomization energy at 298.15 K (kcal/mol): -1348.600299697
Atomization enthalpy at 298.15 K (kcal/mol): -1355.711231685
Atomization free energy at 298.15 K (kcal/mol): -1250.596571586