Molecule SMILES: C1CC2N=CNC=NC12
Rotational constants A, B, C (GHz): 2.78268, 1.76154, 1.21773
Dipole moment mu (Debye): 2.2671
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1025.2618
Zero-point vibrational energy (Hartree): 0.15167
Internal energy at 0 K (Hartree): -398.129482
Internal energy at 298.15 K (Hartree): -398.12226
Enthalpy at 298.15 K (Hartree): -398.121316
Free energy at 298.15 K (Hartree): -398.161243
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1753.76842829
Atomization energy at 298.15 K (kcal/mol): -1765.234272738
Atomization enthalpy at 298.15 K (kcal/mol): -1775.310184751
Atomization free energy at 298.15 K (kcal/mol): -1630.461027263