Molecule SMILES: OC1CC2C(O)C(O)C12
Rotational constants A, B, C (GHz): 2.40999, 1.65533, 1.3669
Dipole moment mu (Debye): 3.1603
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1013.8319
Zero-point vibrational energy (Hartree): 0.160237
Internal energy at 0 K (Hartree): -460.127282
Internal energy at 298.15 K (Hartree): -460.119292
Enthalpy at 298.15 K (Hartree): -460.118348
Free energy at 298.15 K (Hartree): -460.159758
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1788.5154841471
Atomization energy at 298.15 K (kcal/mol): -1800.387954427
Atomization enthalpy at 298.15 K (kcal/mol): -1811.0568624451
Atomization free energy at 298.15 K (kcal/mol): -1659.1275209101