Molecule SMILES: CC(O)C1OC(=O)C1O
Rotational constants A, B, C (GHz): 2.62502, 1.24668, 1.08548
Dipole moment mu (Debye): 1.9457
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1157.4961
Zero-point vibrational energy (Hartree): 0.133809
Internal energy at 0 K (Hartree): -496.114238
Internal energy at 298.15 K (Hartree): -496.104861
Enthalpy at 298.15 K (Hartree): -496.103917
Free energy at 298.15 K (Hartree): -496.148793
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -1643.9970239021
Atomization energy at 298.15 K (kcal/mol): -1653.221406202
Atomization enthalpy at 298.15 K (kcal/mol): -1662.70432221
Atomization free energy at 298.15 K (kcal/mol): -1529.028589976