Molecule SMILES: COC(CO)C(=O)CO
Rotational constants A, B, C (GHz): 2.28608, 1.04578, 0.79853
Dipole moment mu (Debye): 2.0798
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1448.047
Zero-point vibrational energy (Hartree): 0.155713
Internal energy at 0 K (Hartree): -497.289079
Internal energy at 298.15 K (Hartree): -497.278469
Enthalpy at 298.15 K (Hartree): -497.277525
Free energy at 298.15 K (Hartree): -497.326034
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -1753.3687050571
Atomization energy at 298.15 K (kcal/mol): -1763.596474248
Atomization enthalpy at 298.15 K (kcal/mol): -1774.265382266
Atomization free energy at 298.15 K (kcal/mol): -1626.535330959