Molecule SMILES: CC(C)OC1COC1
Rotational constants A, B, C (GHz): 4.56979, 1.06954, 1.0214
Dipole moment mu (Debye): 2.3339
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1242.5061
Zero-point vibrational energy (Hartree): 0.175129
Internal energy at 0 K (Hartree): -386.114123
Internal energy at 298.15 K (Hartree): -386.104983
Enthalpy at 298.15 K (Hartree): -386.104039
Free energy at 298.15 K (Hartree): -386.148929
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1820.4393770131
Atomization energy at 298.15 K (kcal/mol): -1832.478764687
Atomization enthalpy at 298.15 K (kcal/mol): -1843.741296219
Atomization free energy at 298.15 K (kcal/mol): -1688.525690051