Molecule SMILES: COC(CO)C(O)C=O
Rotational constants A, B, C (GHz): 2.33502, 1.25617, 0.97485
Dipole moment mu (Debye): 2.9597
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1257.6805
Zero-point vibrational energy (Hartree): 0.156315
Internal energy at 0 K (Hartree): -497.28647
Internal energy at 298.15 K (Hartree): -497.276459
Enthalpy at 298.15 K (Hartree): -497.275515
Free energy at 298.15 K (Hartree): -497.321613
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -1751.7315340761
Atomization energy at 298.15 K (kcal/mol): -1762.335181158
Atomization enthalpy at 298.15 K (kcal/mol): -1773.004089176
Atomization free energy at 298.15 K (kcal/mol): -1623.76111367