Molecule SMILES: C1CC23COC(OC2)C13
Rotational constants A, B, C (GHz): 2.85231, 1.85919, 1.67361
Dipole moment mu (Debye): 2.6539
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 902.6199
Zero-point vibrational energy (Hartree): 0.163043
Internal energy at 0 K (Hartree): -422.985912
Internal energy at 298.15 K (Hartree): -422.979492
Enthalpy at 298.15 K (Hartree): -422.978547
Free energy at 298.15 K (Hartree): -423.016311
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1836.4803895801
Atomization energy at 298.15 K (kcal/mol): -1849.338676499
Atomization enthalpy at 298.15 K (kcal/mol): -1860.006957008
Atomization free energy at 298.15 K (kcal/mol): -1706.045113822