Molecule SMILES: OC1CNC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.08923, 1.62451, 1.16791
Dipole moment mu (Debye): 3.264
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1016.2576
Zero-point vibrational energy (Hartree): 0.127951
Internal energy at 0 K (Hartree): -434.08223
Internal energy at 298.15 K (Hartree): -434.074821
Enthalpy at 298.15 K (Hartree): -434.073877
Free energy at 298.15 K (Hartree): -434.114141
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1587.784140173
Atomization energy at 298.15 K (kcal/mol): -1597.354907441
Atomization enthalpy at 298.15 K (kcal/mol): -1606.244827444
Atomization free energy at 298.15 K (kcal/mol): -1477.6858035961