Molecule SMILES: C1OC1C12NC3C1NC23
Rotational constants A, B, C (GHz): 3.82809, 1.34963, 1.21965
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1041.1353
Zero-point vibrational energy (Hartree): 0.13724
Internal energy at 0 K (Hartree): -417.85743
Internal energy at 298.15 K (Hartree): -417.850427
Enthalpy at 298.15 K (Hartree): -417.849482
Free energy at 298.15 K (Hartree): -417.889198
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1595.3242883171
Atomization energy at 298.15 K (kcal/mol): -1606.039004492
Atomization enthalpy at 298.15 K (kcal/mol): -1615.521292991
Atomization free energy at 298.15 K (kcal/mol): -1478.758843986