Molecule SMILES: C1C(C(=O)O1)(CO)CO
Rotational constants A, B, C (GHz): 2.15937, 1.4432, 1.35246
Dipole moment mu (Debye): 4.0721
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1058.5379
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -496.110929
Internal energy at 298.15 K (Hartree): -496.102179
Enthalpy at 298.15 K (Hartree): -496.101234
Free energy at 298.15 K (Hartree): -496.144557
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1641.9205966211
Atomization energy at 298.15 K (kcal/mol): -1651.538427064
Atomization enthalpy at 298.15 K (kcal/mol): -1661.020715563
Atomization free energy at 298.15 K (kcal/mol): -1526.370461852