Molecule SMILES: CC(C)C1OCCC1O
Rotational constants A, B, C (GHz): 2.54001, 1.31846, 0.99703
Dipole moment mu (Debye): 2.6593
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1293.416
Zero-point vibrational energy (Hartree): 0.205223
Internal energy at 0 K (Hartree): -425.438399
Internal energy at 298.15 K (Hartree): -425.428475
Enthalpy at 298.15 K (Hartree): -425.427531
Free energy at 298.15 K (Hartree): -425.472999
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -2119.7348146351
Atomization energy at 298.15 K (kcal/mol): -2133.948520994
Atomization enthalpy at 298.15 K (kcal/mol): -2146.989413032
Atomization free energy at 298.15 K (kcal/mol): -1965.193780642