Molecule SMILES: CNC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 4.8915, 1.05233, 0.88464
Dipole moment mu (Debye): 3.4707
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1321
Electronic spatial extent r2 (Bohr^2): 1277.8932
Zero-point vibrational energy (Hartree): 0.125286
Internal energy at 0 K (Hartree): -434.074298
Internal energy at 298.15 K (Hartree): -434.066071
Enthalpy at 298.15 K (Hartree): -434.065127
Free energy at 298.15 K (Hartree): -434.107584
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1582.806738785
Atomization energy at 298.15 K (kcal/mol): -1591.864203691
Atomization enthalpy at 298.15 K (kcal/mol): -1600.754123694
Atomization free energy at 298.15 K (kcal/mol): -1473.571227083