Molecule SMILES: OCC(O)C1OC1CO
Rotational constants A, B, C (GHz): 3.3368, 0.76794, 0.73488
Dipole moment mu (Debye): 2.3778
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1588.1498
Zero-point vibrational energy (Hartree): 0.15703
Internal energy at 0 K (Hartree): -497.255206
Internal energy at 298.15 K (Hartree): -497.245126
Enthalpy at 298.15 K (Hartree): -497.244181
Free energy at 298.15 K (Hartree): -497.29136
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1732.1130927001
Atomization energy at 298.15 K (kcal/mol): -1742.673441661
Atomization enthalpy at 298.15 K (kcal/mol): -1753.34172217
Atomization free energy at 298.15 K (kcal/mol): -1604.777083893