Molecule SMILES: COC1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.98875, 1.24443, 1.0505
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1193.1285
Zero-point vibrational energy (Hartree): 0.157582
Internal energy at 0 K (Hartree): -460.111866
Internal energy at 298.15 K (Hartree): -460.102711
Enthalpy at 298.15 K (Hartree): -460.101767
Free energy at 298.15 K (Hartree): -460.145411
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -1778.8418054031
Atomization energy at 298.15 K (kcal/mol): -1789.9832276981
Atomization enthalpy at 298.15 K (kcal/mol): -1800.6521357161
Atomization free energy at 298.15 K (kcal/mol): -1650.124649287