Molecule SMILES: OC1C=CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.45185, 1.64342, 1.17005
Dipole moment mu (Debye): 3.7871
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 971.2482
Zero-point vibrational energy (Hartree): 0.10354
Internal energy at 0 K (Hartree): -432.853898
Internal energy at 298.15 K (Hartree): -432.847241
Enthalpy at 298.15 K (Hartree): -432.846297
Free energy at 298.15 K (Hartree): -432.885037
Heat capacity at 298.15 K (cal/mol K): 25.652
Atomization energy at 0 K (kcal/mol): -1444.846375099
Atomization energy at 298.15 K (kcal/mol): -1453.111923647
Atomization enthalpy at 298.15 K (kcal/mol): -1460.81585164
Atomization free energy at 298.15 K (kcal/mol): -1347.6345633461