Molecule SMILES: C1OC11CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.40522, 1.36542, 1.12968
Dipole moment mu (Debye): 3.8676
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1038.7308
Zero-point vibrational energy (Hartree): 0.114572
Internal energy at 0 K (Hartree): -416.776987
Internal energy at 298.15 K (Hartree): -416.770178
Enthalpy at 298.15 K (Hartree): -416.769234
Free energy at 298.15 K (Hartree): -416.808496
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1545.1882017441
Atomization energy at 298.15 K (kcal/mol): -1554.2475491771
Atomization enthalpy at 298.15 K (kcal/mol): -1562.544473175
Atomization free energy at 298.15 K (kcal/mol): -1441.831194354