Molecule SMILES: C1OCC23C4C5C(C24)C135
Rotational constants A, B, C (GHz): 3.59237, 1.8598, 1.53434
Dipole moment mu (Debye): 1.3544
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 878.0897
Zero-point vibrational energy (Hartree): 0.137409
Internal energy at 0 K (Hartree): -384.551975
Internal energy at 298.15 K (Hartree): -384.545687
Enthalpy at 298.15 K (Hartree): -384.544743
Free energy at 298.15 K (Hartree): -384.58237
Heat capacity at 298.15 K (cal/mol K): 26.287
Atomization energy at 0 K (kcal/mol): -1701.1994893241
Atomization energy at 298.15 K (kcal/mol): -1712.364129452
Atomization enthalpy at 298.15 K (kcal/mol): -1721.84704546
Atomization free energy at 298.15 K (kcal/mol): -1584.388688974