Molecule SMILES: CC(C)OCC1CC1O
Rotational constants A, B, C (GHz): 3.63698, 0.71297, 0.65664
Dipole moment mu (Debye): 0.9878
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1809.4658
Zero-point vibrational energy (Hartree): 0.202891
Internal energy at 0 K (Hartree): -425.403896
Internal energy at 298.15 K (Hartree): -425.393057
Enthalpy at 298.15 K (Hartree): -425.392113
Free energy at 298.15 K (Hartree): -425.440912
Heat capacity at 298.15 K (cal/mol K): 39.282
Atomization energy at 0 K (kcal/mol): -2098.083871608
Atomization energy at 298.15 K (kcal/mol): -2111.723407232
Atomization enthalpy at 298.15 K (kcal/mol): -2124.76429927
Atomization free energy at 298.15 K (kcal/mol): -1945.0588993591