Molecule SMILES: O=C1CC2(CCO2)CO1
Rotational constants A, B, C (GHz): 4.00996, 1.15781, 1.07547
Dipole moment mu (Debye): 5.427
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1141.4943
Zero-point vibrational energy (Hartree): 0.136513
Internal energy at 0 K (Hartree): -458.99113
Internal energy at 298.15 K (Hartree): -458.983411
Enthalpy at 298.15 K (Hartree): -458.982467
Free energy at 298.15 K (Hartree): -459.024108
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1703.4214986931
Atomization energy at 298.15 K (kcal/mol): -1713.6869184241
Atomization enthalpy at 298.15 K (kcal/mol): -1723.169834432
Atomization free energy at 298.15 K (kcal/mol): -1587.719506746