Molecule SMILES: OCC(O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.55919, 1.10186, 0.99004
Dipole moment mu (Debye): 3.0373
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1234.7209
Zero-point vibrational energy (Hartree): 0.158593
Internal energy at 0 K (Hartree): -460.085261
Internal energy at 298.15 K (Hartree): -460.076728
Enthalpy at 298.15 K (Hartree): -460.075784
Free energy at 298.15 K (Hartree): -460.118656
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1762.1469284581
Atomization energy at 298.15 K (kcal/mol): -1773.678661351
Atomization enthalpy at 298.15 K (kcal/mol): -1784.347569369
Atomization free energy at 298.15 K (kcal/mol): -1633.335645992