Molecule SMILES: OC12C3C4C5C1C(C23)N45
Rotational constants A, B, C (GHz): 3.74103, 1.806, 1.78415
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 816.5993
Zero-point vibrational energy (Hartree): 0.12651
Internal energy at 0 K (Hartree): -400.66619
Internal energy at 298.15 K (Hartree): -400.660326
Enthalpy at 298.15 K (Hartree): -400.659381
Free energy at 298.15 K (Hartree): -400.69599
Heat capacity at 298.15 K (cal/mol K): 25.522
Atomization energy at 0 K (kcal/mol): -1624.266258415
Atomization energy at 298.15 K (kcal/mol): -1634.8077821061
Atomization enthalpy at 298.15 K (kcal/mol): -1643.6970746
Atomization free energy at 298.15 K (kcal/mol): -1513.459464177