Molecule SMILES: COC1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.58369, 1.05484, 0.92492
Dipole moment mu (Debye): 3.1425
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1367.7323
Zero-point vibrational energy (Hartree): 0.180499
Internal energy at 0 K (Hartree): -461.322957
Internal energy at 298.15 K (Hartree): -461.312621
Enthalpy at 298.15 K (Hartree): -461.311677
Free energy at 298.15 K (Hartree): -461.358304
Heat capacity at 298.15 K (cal/mol K): 37.51
Atomization energy at 0 K (kcal/mol): -1910.9606878081
Atomization energy at 298.15 K (kcal/mol): -1923.138127462
Atomization enthalpy at 298.15 K (kcal/mol): -1934.99302749
Atomization free energy at 298.15 K (kcal/mol): -1770.0033411381