Molecule SMILES: OC1=CN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.70617, 1.40441, 0.92711
Dipole moment mu (Debye): 5.6157
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1157.2986
Zero-point vibrational energy (Hartree): 0.101208
Internal energy at 0 K (Hartree): -470.043957
Internal energy at 298.15 K (Hartree): -470.035876
Enthalpy at 298.15 K (Hartree): -470.034931
Free energy at 298.15 K (Hartree): -470.076576
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1427.434255367
Atomization energy at 298.15 K (kcal/mol): -1434.80560359
Atomization enthalpy at 298.15 K (kcal/mol): -1442.508904074
Atomization free energy at 298.15 K (kcal/mol): -1330.895133262