Molecule SMILES: CCC1N=CNC1=NC
Rotational constants A, B, C (GHz): 2.67355, 1.22682, 0.88397
Dipole moment mu (Debye): 3.0818
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1358.8278
Zero-point vibrational energy (Hartree): 0.170892
Internal energy at 0 K (Hartree): -399.357716
Internal energy at 298.15 K (Hartree): -399.348027
Enthalpy at 298.15 K (Hartree): -399.347083
Free energy at 298.15 K (Hartree): -399.392737
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1896.644697482
Atomization energy at 298.15 K (kcal/mol): -1908.339582715
Atomization enthalpy at 298.15 K (kcal/mol): -1919.601486738
Atomization free energy at 298.15 K (kcal/mol): -1762.012014023