Molecule SMILES: C1CC23OCC4C(C24)C13
Rotational constants A, B, C (GHz): 3.22647, 1.92334, 1.52633
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 913.284
Zero-point vibrational energy (Hartree): 0.162233
Internal energy at 0 K (Hartree): -385.843472
Internal energy at 298.15 K (Hartree): -385.837057
Enthalpy at 298.15 K (Hartree): -385.836113
Free energy at 298.15 K (Hartree): -385.873816
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1883.7738603831
Atomization energy at 298.15 K (kcal/mol): -1896.635912356
Atomization enthalpy at 298.15 K (kcal/mol): -1907.304820374
Atomization free energy at 298.15 K (kcal/mol): -1753.560095302