Molecule SMILES: COCC(O)C(O)CO
Rotational constants A, B, C (GHz): 4.02678, 0.7206, 0.63477
Dipole moment mu (Debye): 0.3669
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1763.5824
Zero-point vibrational energy (Hartree): 0.179681
Internal energy at 0 K (Hartree): -498.475091
Internal energy at 298.15 K (Hartree): -498.464026
Enthalpy at 298.15 K (Hartree): -498.463082
Free energy at 298.15 K (Hartree): -498.511739
Heat capacity at 298.15 K (cal/mol K): 39.066
Atomization energy at 0 K (kcal/mol): -1869.7502892511
Atomization energy at 298.15 K (kcal/mol): -1881.469647335
Atomization enthalpy at 298.15 K (kcal/mol): -1893.324547363
Atomization free energy at 298.15 K (kcal/mol): -1729.353308118