Molecule SMILES: CC1=NC(=N)C(N)=CO1
Rotational constants A, B, C (GHz): 3.30072, 1.4018, 0.99098
Dipole moment mu (Debye): 2.846
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1152.6256
Zero-point vibrational energy (Hartree): 0.125565
Internal energy at 0 K (Hartree): -434.1095
Internal energy at 298.15 K (Hartree): -434.101256
Enthalpy at 298.15 K (Hartree): -434.100312
Free energy at 298.15 K (Hartree): -434.14229
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1604.896310603
Atomization energy at 298.15 K (kcal/mol): -1613.943107856
Atomization enthalpy at 298.15 K (kcal/mol): -1622.833027859
Atomization free energy at 298.15 K (kcal/mol): -1495.349554437