Molecule SMILES: OC1C2N=CNC=NC12
Rotational constants A, B, C (GHz): 2.46068, 1.94242, 1.51034
Dipole moment mu (Debye): 2.6663
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 912.8482
Zero-point vibrational energy (Hartree): 0.12695
Internal energy at 0 K (Hartree): -434.049858
Internal energy at 298.15 K (Hartree): -434.042434
Enthalpy at 298.15 K (Hartree): -434.04149
Free energy at 298.15 K (Hartree): -434.081574
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1567.470418825
Atomization energy at 298.15 K (kcal/mol): -1577.0317734581
Atomization enthalpy at 298.15 K (kcal/mol): -1585.921693461
Atomization free energy at 298.15 K (kcal/mol): -1457.249717993