Molecule SMILES: CC1OC(CO)C(=O)O1
Rotational constants A, B, C (GHz): 2.16109, 1.65199, 1.29021
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1049.6335
Zero-point vibrational energy (Hartree): 0.135073
Internal energy at 0 K (Hartree): -496.141454
Internal energy at 298.15 K (Hartree): -496.132735
Enthalpy at 298.15 K (Hartree): -496.131791
Free energy at 298.15 K (Hartree): -496.175348
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1661.0753088461
Atomization energy at 298.15 K (kcal/mol): -1670.712592068
Atomization enthalpy at 298.15 K (kcal/mol): -1680.1955080761
Atomization free energy at 298.15 K (kcal/mol): -1545.692091471