Molecule SMILES: OC1=NC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.02893, 2.01178, 1.01016
Dipole moment mu (Debye): 2.6862
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1062.0972
Zero-point vibrational energy (Hartree): 0.092434
Internal energy at 0 K (Hartree): -486.155824
Internal energy at 298.15 K (Hartree): -486.148637
Enthalpy at 298.15 K (Hartree): -486.147693
Free energy at 298.15 K (Hartree): -486.187736
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1349.027633326
Atomization energy at 298.15 K (kcal/mol): -1356.070794342
Atomization enthalpy at 298.15 K (kcal/mol): -1363.18172633
Atomization free energy at 298.15 K (kcal/mol): -1258.422236325