Molecule SMILES: C1OC=NC2C3NC3C12
Rotational constants A, B, C (GHz): 3.2278, 1.71982, 1.40499
Dipole moment mu (Debye): 3.0686
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 932.6663
Zero-point vibrational energy (Hartree): 0.139743
Internal energy at 0 K (Hartree): -417.963536
Internal energy at 298.15 K (Hartree): -417.956896
Enthalpy at 298.15 K (Hartree): -417.955951
Free energy at 298.15 K (Hartree): -417.994674
Heat capacity at 298.15 K (cal/mol K): 26.576
Atomization energy at 0 K (kcal/mol): -1661.906758271
Atomization energy at 298.15 K (kcal/mol): -1672.849260213
Atomization enthalpy at 298.15 K (kcal/mol): -1682.3315487121
Atomization free energy at 298.15 K (kcal/mol): -1544.94598327