Molecule SMILES: C1C2OC3=NC=NN3C12
Rotational constants A, B, C (GHz): 4.17934, 1.74786, 1.35579
Dipole moment mu (Debye): 4.0539
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 884.2625
Zero-point vibrational energy (Hartree): 0.104787
Internal energy at 0 K (Hartree): -432.858642
Internal energy at 298.15 K (Hartree): -432.852743
Enthalpy at 298.15 K (Hartree): -432.851799
Free energy at 298.15 K (Hartree): -432.888964
Heat capacity at 298.15 K (cal/mol K): 23.462
Atomization energy at 0 K (kcal/mol): -1447.823277795
Atomization energy at 298.15 K (kcal/mol): -1456.564478165
Atomization enthalpy at 298.15 K (kcal/mol): -1464.268406158
Atomization free energy at 298.15 K (kcal/mol): -1350.098791189