Molecule SMILES: OCC1OC2CC(O)C12
Rotational constants A, B, C (GHz): 2.55441, 1.36987, 1.07289
Dipole moment mu (Debye): 1.6928
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1159.3244
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -460.112328
Internal energy at 298.15 K (Hartree): -460.103783
Enthalpy at 298.15 K (Hartree): -460.102839
Free energy at 298.15 K (Hartree): -460.14576
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1779.1317145611
Atomization energy at 298.15 K (kcal/mol): -1790.655917346
Atomization enthalpy at 298.15 K (kcal/mol): -1801.324825364
Atomization free energy at 298.15 K (kcal/mol): -1650.343649928