Molecule SMILES: CC1OCC(O)CO1
Rotational constants A, B, C (GHz): 3.5884, 1.72738, 1.48088
Dipole moment mu (Debye): 1.9016
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 916.2598
Zero-point vibrational energy (Hartree): 0.154334
Internal energy at 0 K (Hartree): -422.084142
Internal energy at 298.15 K (Hartree): -422.076414
Enthalpy at 298.15 K (Hartree): -422.07547
Free energy at 298.15 K (Hartree): -422.115837
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1665.2927968351
Atomization energy at 298.15 K (kcal/mol): -1676.44049422
Atomization enthalpy at 298.15 K (kcal/mol): -1686.517033742
Atomization free energy at 298.15 K (kcal/mol): -1544.541867474