Molecule SMILES: CC1OC2=NCCNC12
Rotational constants A, B, C (GHz): 3.0589, 1.49438, 1.18007
Dipole moment mu (Debye): 4.0303
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1091.2316
Zero-point vibrational energy (Hartree): 0.162063
Internal energy at 0 K (Hartree): -419.193898
Internal energy at 298.15 K (Hartree): -419.186118
Enthalpy at 298.15 K (Hartree): -419.185174
Free energy at 298.15 K (Hartree): -419.226062
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1806.118366615
Atomization energy at 298.15 K (kcal/mol): -1818.1226137851
Atomization enthalpy at 298.15 K (kcal/mol): -1828.791521803
Atomization free energy at 298.15 K (kcal/mol): -1676.430454076