Molecule SMILES: C1C(COC(=O)O1)CO
Rotational constants A, B, C (GHz): 4.27223, 0.97793, 0.83149
Dipole moment mu (Debye): 6.9453
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1324.4823
Zero-point vibrational energy (Hartree): 0.136348
Internal energy at 0 K (Hartree): -496.134262
Internal energy at 298.15 K (Hartree): -496.125629
Enthalpy at 298.15 K (Hartree): -496.124685
Free energy at 298.15 K (Hartree): -496.168362
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1656.5622641181
Atomization energy at 298.15 K (kcal/mol): -1666.253513114
Atomization enthalpy at 298.15 K (kcal/mol): -1675.736429122
Atomization free energy at 298.15 K (kcal/mol): -1541.308313597