Molecule SMILES: COC1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.61267, 1.12249, 0.87417
Dipole moment mu (Debye): 3.4654
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1372.2471
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -461.33048
Internal energy at 298.15 K (Hartree): -461.320641
Enthalpy at 298.15 K (Hartree): -461.319697
Free energy at 298.15 K (Hartree): -461.365325
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1915.6814380151
Atomization energy at 298.15 K (kcal/mol): -1928.1707496421
Atomization enthalpy at 298.15 K (kcal/mol): -1940.0256496701
Atomization free energy at 298.15 K (kcal/mol): -1774.4090818271