Molecule SMILES: CC1OC11CC(O)C1O
Rotational constants A, B, C (GHz): 2.50799, 1.30062, 1.17265
Dipole moment mu (Debye): 1.6759
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1159.3871
Zero-point vibrational energy (Hartree): 0.157041
Internal energy at 0 K (Hartree): -460.129408
Internal energy at 298.15 K (Hartree): -460.120183
Enthalpy at 298.15 K (Hartree): -460.119238
Free energy at 298.15 K (Hartree): -460.163302
Heat capacity at 298.15 K (cal/mol K): 34.746
Atomization energy at 0 K (kcal/mol): -1789.8495682811
Atomization energy at 298.15 K (kcal/mol): -1800.947064946
Atomization enthalpy at 298.15 K (kcal/mol): -1811.615345455
Atomization free energy at 298.15 K (kcal/mol): -1661.351412806