Molecule SMILES: CC1OC(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.34121, 1.50103, 1.17956
Dipole moment mu (Debye): 2.5855
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1149.4499
Zero-point vibrational energy (Hartree): 0.18132
Internal energy at 0 K (Hartree): -461.371646
Internal energy at 298.15 K (Hartree): -461.361888
Enthalpy at 298.15 K (Hartree): -461.360944
Free energy at 298.15 K (Hartree): -461.405927
Heat capacity at 298.15 K (cal/mol K): 36.792
Atomization energy at 0 K (kcal/mol): -1941.5134735091
Atomization energy at 298.15 K (kcal/mol): -1954.0536133651
Atomization enthalpy at 298.15 K (kcal/mol): -1965.908513393
Atomization free energy at 298.15 K (kcal/mol): -1799.8872022451