Molecule SMILES: OC1=COC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.12422, 1.46981, 0.99956
Dipole moment mu (Debye): 4.6271
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1089.4212
Zero-point vibrational energy (Hartree): 0.101922
Internal energy at 0 K (Hartree): -470.020881
Internal energy at 298.15 K (Hartree): -470.012968
Enthalpy at 298.15 K (Hartree): -470.012024
Free energy at 298.15 K (Hartree): -470.053446
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1412.953857683
Atomization energy at 298.15 K (kcal/mol): -1420.430627418
Atomization enthalpy at 298.15 K (kcal/mol): -1428.134555411
Atomization free energy at 298.15 K (kcal/mol): -1316.380850092