Molecule SMILES: C1OC23CCC4C2N4C13
Rotational constants A, B, C (GHz): 3.25351, 1.94897, 1.544
Dipole moment mu (Debye): 1.5069
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 888.5667
Zero-point vibrational energy (Hartree): 0.150515
Internal energy at 0 K (Hartree): -401.876683
Internal energy at 298.15 K (Hartree): -401.870373
Enthalpy at 298.15 K (Hartree): -401.869429
Free energy at 298.15 K (Hartree): -401.906956
Heat capacity at 298.15 K (cal/mol K): 26.826
Atomization energy at 0 K (kcal/mol): -1756.0098904381
Atomization energy at 298.15 K (kcal/mol): -1768.0486506031
Atomization enthalpy at 298.15 K (kcal/mol): -1778.124562616
Atomization free energy at 298.15 K (kcal/mol): -1632.128946185