Molecule SMILES: CC(C)COCCOC
Rotational constants A, B, C (GHz): 5.61769, 0.48414, 0.4606
Dipole moment mu (Debye): 0.2004
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 2481.0451
Zero-point vibrational energy (Hartree): 0.225477
Internal energy at 0 K (Hartree): -426.614478
Internal energy at 298.15 K (Hartree): -426.602446
Enthalpy at 298.15 K (Hartree): -426.601502
Free energy at 298.15 K (Hartree): -426.653334
Heat capacity at 298.15 K (cal/mol K): 41.246
Atomization energy at 0 K (kcal/mol): -2229.8833519321
Atomization energy at 298.15 K (kcal/mol): -2244.5513748071
Atomization enthalpy at 298.15 K (kcal/mol): -2258.778258855
Atomization free energy at 298.15 K (kcal/mol): -2064.642034471