Molecule SMILES: CC(O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.71945, 1.75882, 1.51599
Dipole moment mu (Debye): 2.0526
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 900.1436
Zero-point vibrational energy (Hartree): 0.15285
Internal energy at 0 K (Hartree): -384.873568
Internal energy at 298.15 K (Hartree): -384.865822
Enthalpy at 298.15 K (Hartree): -384.864878
Free energy at 298.15 K (Hartree): -384.905498
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1669.831569432
Atomization energy at 298.15 K (kcal/mol): -1680.968599164
Atomization enthalpy at 298.15 K (kcal/mol): -1691.045138686
Atomization free energy at 298.15 K (kcal/mol): -1549.484128358