Molecule SMILES: C1OC23CC4N5C2C5C134
Rotational constants A, B, C (GHz): 3.34733, 2.15893, 1.9182
Dipole moment mu (Debye): 1.2749
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 776.1028
Zero-point vibrational energy (Hartree): 0.126349
Internal energy at 0 K (Hartree): -400.592268
Internal energy at 298.15 K (Hartree): -400.58658
Enthalpy at 298.15 K (Hartree): -400.585635
Free energy at 298.15 K (Hartree): -400.621883
Heat capacity at 298.15 K (cal/mol K): 24.613
Atomization energy at 0 K (kcal/mol): -1577.879538117
Atomization energy at 298.15 K (kcal/mol): -1588.5315033921
Atomization enthalpy at 298.15 K (kcal/mol): -1597.420795886
Atomization free energy at 298.15 K (kcal/mol): -1466.9566547141