Molecule SMILES: NC12C3NC1C3OC2=N
Rotational constants A, B, C (GHz): 2.98322, 1.9543, 1.36691
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 913.0298
Zero-point vibrational energy (Hartree): 0.126864
Internal energy at 0 K (Hartree): -434.003538
Internal energy at 298.15 K (Hartree): -433.996708
Enthalpy at 298.15 K (Hartree): -433.995764
Free energy at 298.15 K (Hartree): -434.034422
Heat capacity at 298.15 K (cal/mol K): 27.967
Atomization energy at 0 K (kcal/mol): -1538.404201945
Atomization energy at 298.15 K (kcal/mol): -1548.338296924
Atomization enthalpy at 298.15 K (kcal/mol): -1557.228216927
Atomization free energy at 298.15 K (kcal/mol): -1427.661413625