Molecule SMILES: OC12CCN3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.65229, 2.30927, 1.61004
Dipole moment mu (Debye): 0.935
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 866.4276
Zero-point vibrational energy (Hartree): 0.149945
Internal energy at 0 K (Hartree): -401.882188
Internal energy at 298.15 K (Hartree): -401.87562
Enthalpy at 298.15 K (Hartree): -401.874676
Free energy at 298.15 K (Hartree): -401.912628
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1759.464327483
Atomization energy at 298.15 K (kcal/mol): -1771.341190326
Atomization enthalpy at 298.15 K (kcal/mol): -1781.417102339
Atomization free energy at 298.15 K (kcal/mol): -1635.688177233