Molecule SMILES: OC1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.88452, 2.43471, 1.88655
Dipole moment mu (Debye): 2.5958
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 759.2596
Zero-point vibrational energy (Hartree): 0.132013
Internal energy at 0 K (Hartree): -420.846581
Internal energy at 298.15 K (Hartree): -420.839939
Enthalpy at 298.15 K (Hartree): -420.838995
Free energy at 298.15 K (Hartree): -420.876972
Heat capacity at 298.15 K (cal/mol K): 26.744
Atomization energy at 0 K (kcal/mol): -1516.5637512001
Atomization energy at 298.15 K (kcal/mol): -1526.6158178711
Atomization enthalpy at 298.15 K (kcal/mol): -1535.506365383
Atomization free energy at 298.15 K (kcal/mol): -1408.3655118751