Molecule SMILES: C(C1CN1)N1C=NC=N1
Rotational constants A, B, C (GHz): 5.34307, 0.97272, 0.85385
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1313.1775
Zero-point vibrational energy (Hartree): 0.139579
Internal energy at 0 K (Hartree): -414.177395
Internal energy at 298.15 K (Hartree): -414.169789
Enthalpy at 298.15 K (Hartree): -414.168844
Free energy at 298.15 K (Hartree): -414.210587
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1635.230095663
Atomization energy at 298.15 K (kcal/mol): -1645.565796402
Atomization enthalpy at 298.15 K (kcal/mol): -1655.048084901
Atomization free energy at 298.15 K (kcal/mol): -1519.198033982