Molecule SMILES: COC1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.36151, 1.30222, 1.21377
Dipole moment mu (Debye): 3.2045
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1177.8077
Zero-point vibrational energy (Hartree): 0.1832
Internal energy at 0 K (Hartree): -461.365111
Internal energy at 298.15 K (Hartree): -461.356114
Enthalpy at 298.15 K (Hartree): -461.35517
Free energy at 298.15 K (Hartree): -461.398986
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1937.4127021941
Atomization energy at 298.15 K (kcal/mol): -1950.430376399
Atomization enthalpy at 298.15 K (kcal/mol): -1962.285276427
Atomization free energy at 298.15 K (kcal/mol): -1795.531662276