Molecule SMILES: C1C2CN1C1=NC=NN21
Rotational constants A, B, C (GHz): 4.2462, 1.75166, 1.51323
Dipole moment mu (Debye): 3.999
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 856.1308
Zero-point vibrational energy (Hartree): 0.117302
Internal energy at 0 K (Hartree): -412.929866
Internal energy at 298.15 K (Hartree): -412.924042
Enthalpy at 298.15 K (Hartree): -412.923098
Free energy at 298.15 K (Hartree): -412.960442
Heat capacity at 298.15 K (cal/mol K): 23.309
Atomization energy at 0 K (kcal/mol): -1480.246040316
Atomization energy at 298.15 K (kcal/mol): -1489.922856605
Atomization enthalpy at 298.15 K (kcal/mol): -1498.219780603
Atomization free energy at 298.15 K (kcal/mol): -1375.943376863