Molecule SMILES: CC1CC(O)C(O)CO1
Rotational constants A, B, C (GHz): 2.46644, 1.36153, 1.05509
Dipole moment mu (Debye): 1.8539
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1212.002
Zero-point vibrational energy (Hartree): 0.183337
Internal energy at 0 K (Hartree): -461.375923
Internal energy at 298.15 K (Hartree): -461.367066
Enthalpy at 298.15 K (Hartree): -461.366122
Free energy at 298.15 K (Hartree): -461.408957
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1944.1973295021
Atomization energy at 298.15 K (kcal/mol): -1957.3028549671
Atomization enthalpy at 298.15 K (kcal/mol): -1969.1577549951
Atomization free energy at 298.15 K (kcal/mol): -1801.788554515