Molecule SMILES: OCC12CC3C(C1)C23O
Rotational constants A, B, C (GHz): 2.79814, 1.37385, 1.23047
Dipole moment mu (Debye): 1.864
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1093.8908
Zero-point vibrational energy (Hartree): 0.158934
Internal energy at 0 K (Hartree): -422.959879
Internal energy at 298.15 K (Hartree): -422.951475
Enthalpy at 298.15 K (Hartree): -422.950531
Free energy at 298.15 K (Hartree): -422.992774
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1820.1444477831
Atomization energy at 298.15 K (kcal/mol): -1831.7577568461
Atomization enthalpy at 298.15 K (kcal/mol): -1842.426664864
Atomization free energy at 298.15 K (kcal/mol): -1691.275434489