Molecule SMILES: CC1(O)CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.13674, 1.42797, 1.30429
Dipole moment mu (Debye): 2.6564
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1135.8902
Zero-point vibrational energy (Hartree): 0.178383
Internal energy at 0 K (Hartree): -461.347996
Internal energy at 298.15 K (Hartree): -461.337558
Enthalpy at 298.15 K (Hartree): -461.336614
Free energy at 298.15 K (Hartree): -461.382047
Heat capacity at 298.15 K (cal/mol K): 40.191
Atomization energy at 0 K (kcal/mol): -1926.6728856591
Atomization energy at 298.15 K (kcal/mol): -1938.7863193951
Atomization enthalpy at 298.15 K (kcal/mol): -1950.641219423
Atomization free energy at 298.15 K (kcal/mol): -1784.902287325