Molecule SMILES: C1OC23CCN4C(C24)C13
Rotational constants A, B, C (GHz): 3.30836, 1.91714, 1.54842
Dipole moment mu (Debye): 1.2281
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 887.7851
Zero-point vibrational energy (Hartree): 0.15064
Internal energy at 0 K (Hartree): -401.877909
Internal energy at 298.15 K (Hartree): -401.871623
Enthalpy at 298.15 K (Hartree): -401.870678
Free energy at 298.15 K (Hartree): -401.908197
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1756.779216472
Atomization energy at 298.15 K (kcal/mol): -1768.8330368531
Atomization enthalpy at 298.15 K (kcal/mol): -1778.908321357
Atomization free energy at 298.15 K (kcal/mol): -1632.9076848541