Molecule SMILES: C1OC2=NC3CN(C3)C12
Rotational constants A, B, C (GHz): 3.49976, 1.77912, 1.48569
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 897.4437
Zero-point vibrational energy (Hartree): 0.139615
Internal energy at 0 K (Hartree): -417.936253
Internal energy at 298.15 K (Hartree): -417.930054
Enthalpy at 298.15 K (Hartree): -417.929109
Free energy at 298.15 K (Hartree): -417.966512
Heat capacity at 298.15 K (cal/mol K): 26.002
Atomization energy at 0 K (kcal/mol): -1644.7864302241
Atomization energy at 298.15 K (kcal/mol): -1656.005663635
Atomization enthalpy at 298.15 K (kcal/mol): -1665.487952134
Atomization free energy at 298.15 K (kcal/mol): -1527.274074812