Molecule SMILES: C1OC2C3CCC12N3
Rotational constants A, B, C (GHz): 3.90028, 2.18555, 2.06252
Dipole moment mu (Debye): 0.8787
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 741.6745
Zero-point vibrational energy (Hartree): 0.144554
Internal energy at 0 K (Hartree): -363.725006
Internal energy at 298.15 K (Hartree): -363.719036
Enthalpy at 298.15 K (Hartree): -363.718092
Free energy at 298.15 K (Hartree): -363.754643
Heat capacity at 298.15 K (cal/mol K): 25.127
Atomization energy at 0 K (kcal/mol): -1564.6792587931
Atomization energy at 298.15 K (kcal/mol): -1576.042191765
Atomization enthalpy at 298.15 K (kcal/mol): -1585.525735282
Atomization free energy at 298.15 K (kcal/mol): -1449.526337221