Molecule SMILES: NC=[NH+]C1=COC=C1[O-]
Rotational constants A, B, C (GHz): 3.38607, 1.0806, 0.82584
Dipole moment mu (Debye): 4.6826
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1309.7686
Zero-point vibrational energy (Hartree): 0.113348
Internal energy at 0 K (Hartree): -453.966627
Internal energy at 298.15 K (Hartree): -453.958398
Enthalpy at 298.15 K (Hartree): -453.957454
Free energy at 298.15 K (Hartree): -453.999701
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1527.513155741
Atomization energy at 298.15 K (kcal/mol): -1535.680812885
Atomization enthalpy at 298.15 K (kcal/mol): -1543.977736883
Atomization free energy at 298.15 K (kcal/mol): -1424.882176264