Molecule SMILES: C1OC2C3NC12C1NC31
Rotational constants A, B, C (GHz): 3.53738, 1.74829, 1.62178
Dipole moment mu (Debye): 3.9714
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 871.1936
Zero-point vibrational energy (Hartree): 0.13929
Internal energy at 0 K (Hartree): -417.865305
Internal energy at 298.15 K (Hartree): -417.859336
Enthalpy at 298.15 K (Hartree): -417.858392
Free energy at 298.15 K (Hartree): -417.895238
Heat capacity at 298.15 K (cal/mol K): 26.021
Atomization energy at 0 K (kcal/mol): -1600.265921692
Atomization energy at 298.15 K (kcal/mol): -1611.6294821731
Atomization enthalpy at 298.15 K (kcal/mol): -1621.112398181
Atomization free energy at 298.15 K (kcal/mol): -1482.548998346