Molecule SMILES: COC1CC(O)(CO)C1
Rotational constants A, B, C (GHz): 2.73785, 1.08204, 0.92546
Dipole moment mu (Debye): 2.4689
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1348.6994
Zero-point vibrational energy (Hartree): 0.180607
Internal energy at 0 K (Hartree): -461.336438
Internal energy at 298.15 K (Hartree): -461.326642
Enthalpy at 298.15 K (Hartree): -461.325698
Free energy at 298.15 K (Hartree): -461.370957
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -1919.4201366371
Atomization energy at 298.15 K (kcal/mol): -1931.9364311511
Atomization enthalpy at 298.15 K (kcal/mol): -1943.791331179
Atomization free energy at 298.15 K (kcal/mol): -1777.943212515