Molecule SMILES: CCC12OC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.80734, 1.50175, 1.36327
Dipole moment mu (Debye): 0.5939
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 995.5894
Zero-point vibrational energy (Hartree): 0.148076
Internal energy at 0 K (Hartree): -401.857638
Internal energy at 298.15 K (Hartree): -401.850488
Enthalpy at 298.15 K (Hartree): -401.849544
Free energy at 298.15 K (Hartree): -401.889283
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1744.0589815331
Atomization energy at 298.15 K (kcal/mol): -1755.570634138
Atomization enthalpy at 298.15 K (kcal/mol): -1765.646546151
Atomization free energy at 298.15 K (kcal/mol): -1621.038979628