Molecule SMILES: C1OC23CC(C2)OCC13
Rotational constants A, B, C (GHz): 2.91811, 1.85723, 1.43425
Dipole moment mu (Debye): 0.8784
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 942.7775
Zero-point vibrational energy (Hartree): 0.16231
Internal energy at 0 K (Hartree): -422.977513
Internal energy at 298.15 K (Hartree): -422.970914
Enthalpy at 298.15 K (Hartree): -422.96997
Free energy at 298.15 K (Hartree): -423.008075
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1831.2099414891
Atomization energy at 298.15 K (kcal/mol): -1843.9559042971
Atomization enthalpy at 298.15 K (kcal/mol): -1854.624812315
Atomization free energy at 298.15 K (kcal/mol): -1700.876949698