Molecule SMILES: CC1=C(ON=N1)C1CN1
Rotational constants A, B, C (GHz): 3.0922, 1.32357, 0.99893
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1166.3718
Zero-point vibrational energy (Hartree): 0.124294
Internal energy at 0 K (Hartree): -434.025313
Internal energy at 298.15 K (Hartree): -434.017121
Enthalpy at 298.15 K (Hartree): -434.016177
Free energy at 298.15 K (Hartree): -434.059037
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1552.06821042
Atomization energy at 298.15 K (kcal/mol): -1561.147638141
Atomization enthalpy at 298.15 K (kcal/mol): -1570.0375581441
Atomization free energy at 298.15 K (kcal/mol): -1443.10754766