Molecule SMILES: OC1CC(O)CC(O)C1
Rotational constants A, B, C (GHz): 1.6164, 1.6161, 0.85545
Dipole moment mu (Debye): 1.9842
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1341.922
Zero-point vibrational energy (Hartree): 0.182626
Internal energy at 0 K (Hartree): -461.373852
Internal energy at 298.15 K (Hartree): -461.364519
Enthalpy at 298.15 K (Hartree): -461.363575
Free energy at 298.15 K (Hartree): -461.407374
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1942.8977583631
Atomization energy at 298.15 K (kcal/mol): -1955.704589544
Atomization enthalpy at 298.15 K (kcal/mol): -1967.5594895721
Atomization free energy at 298.15 K (kcal/mol): -1800.795207768