Molecule SMILES: OCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.48274, 1.68314, 1.56428
Dipole moment mu (Debye): 1.5407
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 875.6924
Zero-point vibrational energy (Hartree): 0.1547
Internal energy at 0 K (Hartree): -347.745262
Internal energy at 298.15 K (Hartree): -347.738171
Enthalpy at 298.15 K (Hartree): -347.737227
Free energy at 298.15 K (Hartree): -347.776485
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1725.9942524411
Atomization energy at 298.15 K (kcal/mol): -1737.5429280771
Atomization enthalpy at 298.15 K (kcal/mol): -1747.619467599
Atomization free energy at 298.15 K (kcal/mol): -1605.459186176