Molecule SMILES: NC1=C(C=NO1)C1CN1
Rotational constants A, B, C (GHz): 3.0689, 1.36945, 0.99998
Dipole moment mu (Debye): 3.5449
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1138.095
Zero-point vibrational energy (Hartree): 0.126246
Internal energy at 0 K (Hartree): -434.029762
Internal energy at 298.15 K (Hartree): -434.021878
Enthalpy at 298.15 K (Hartree): -434.020934
Free energy at 298.15 K (Hartree): -434.062694
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1554.859997961
Atomization energy at 298.15 K (kcal/mol): -1564.132698454
Atomization enthalpy at 298.15 K (kcal/mol): -1573.022618457
Atomization free energy at 298.15 K (kcal/mol): -1445.402348073