Molecule SMILES: CC1CC(O)C(CO)O1
Rotational constants A, B, C (GHz): 2.37126, 1.29239, 1.05504
Dipole moment mu (Debye): 3.8536
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1241.2176
Zero-point vibrational energy (Hartree): 0.182103
Internal energy at 0 K (Hartree): -461.366209
Internal energy at 298.15 K (Hartree): -461.356644
Enthalpy at 298.15 K (Hartree): -461.355699
Free energy at 298.15 K (Hartree): -461.400753
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -1938.1017070761
Atomization energy at 298.15 K (kcal/mol): -1950.7629561691
Atomization enthalpy at 298.15 K (kcal/mol): -1962.6172286881
Atomization free energy at 298.15 K (kcal/mol): -1796.6404706791