Molecule SMILES: O=C1NCC23CCC12N3
Rotational constants A, B, C (GHz): 2.83161, 1.78001, 1.39086
Dipole moment mu (Debye): 3.7873
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 952.5882
Zero-point vibrational energy (Hartree): 0.138878
Internal energy at 0 K (Hartree): -417.989715
Internal energy at 298.15 K (Hartree): -417.982562
Enthalpy at 298.15 K (Hartree): -417.981618
Free energy at 298.15 K (Hartree): -418.021145
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1678.334316382
Atomization energy at 298.15 K (kcal/mol): -1688.954906207
Atomization enthalpy at 298.15 K (kcal/mol): -1698.437822215
Atomization free energy at 298.15 K (kcal/mol): -1561.556774009