Molecule SMILES: CCOC(=O)C(O)CO
Rotational constants A, B, C (GHz): 3.02097, 0.84819, 0.70024
Dipole moment mu (Debye): 3.0987
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1620.0448
Zero-point vibrational energy (Hartree): 0.156787
Internal energy at 0 K (Hartree): -497.331556
Internal energy at 298.15 K (Hartree): -497.321163
Enthalpy at 298.15 K (Hartree): -497.320219
Free energy at 298.15 K (Hartree): -497.368235
Heat capacity at 298.15 K (cal/mol K): 36.206
Atomization energy at 0 K (kcal/mol): -1780.0234048501
Atomization energy at 298.15 K (kcal/mol): -1790.3873434941
Atomization enthalpy at 298.15 K (kcal/mol): -1801.0562515121
Atomization free energy at 298.15 K (kcal/mol): -1653.0168382681