Molecule SMILES: OCC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.26328, 1.14245, 1.10363
Dipole moment mu (Debye): 2.457
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1158.0165
Zero-point vibrational energy (Hartree): 0.159829
Internal energy at 0 K (Hartree): -422.876569
Internal energy at 298.15 K (Hartree): -422.868998
Enthalpy at 298.15 K (Hartree): -422.868054
Free energy at 298.15 K (Hartree): -422.908579
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1767.8666729931
Atomization energy at 298.15 K (kcal/mol): -1780.002697053
Atomization enthalpy at 298.15 K (kcal/mol): -1790.671605071
Atomization free energy at 298.15 K (kcal/mol): -1638.442314234