Molecule SMILES: CC1=NC(O)=CNC1=N
Rotational constants A, B, C (GHz): 3.01714, 1.43747, 0.9794
Dipole moment mu (Debye): 2.1544
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1149.5694
Zero-point vibrational energy (Hartree): 0.125284
Internal energy at 0 K (Hartree): -434.108637
Internal energy at 298.15 K (Hartree): -434.100511
Enthalpy at 298.15 K (Hartree): -434.099567
Free energy at 298.15 K (Hartree): -434.141043
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1604.354770336
Atomization energy at 298.15 K (kcal/mol): -1613.475613651
Atomization enthalpy at 298.15 K (kcal/mol): -1622.365533654
Atomization free energy at 298.15 K (kcal/mol): -1494.567050714