Molecule SMILES: CC(C)COC(C)C
Rotational constants A, B, C (GHz): 3.93372, 0.90053, 0.87221
Dipole moment mu (Debye): 0.9132
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1511.0854
Zero-point vibrational energy (Hartree): 0.220197
Internal energy at 0 K (Hartree): -351.418315
Internal energy at 298.15 K (Hartree): -351.407434
Enthalpy at 298.15 K (Hartree): -351.40649
Free energy at 298.15 K (Hartree): -351.454751
Heat capacity at 298.15 K (cal/mol K): 38.956
Atomization energy at 0 K (kcal/mol): -2147.313207676
Atomization energy at 298.15 K (kcal/mol): -2161.8149406661
Atomization enthalpy at 298.15 K (kcal/mol): -2175.449456218
Atomization free energy at 298.15 K (kcal/mol): -1989.936460512