Molecule SMILES: C(C=O)C(CO)CO
Rotational constants A, B, C (GHz): 3.08366, 1.29819, 1.05482
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1136.7487
Zero-point vibrational energy (Hartree): 0.151273
Internal energy at 0 K (Hartree): -422.074858
Internal energy at 298.15 K (Hartree): -422.065403
Enthalpy at 298.15 K (Hartree): -422.064459
Free energy at 298.15 K (Hartree): -422.109301
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1659.4670032791
Atomization energy at 298.15 K (kcal/mol): -1669.5309926211
Atomization enthalpy at 298.15 K (kcal/mol): -1679.607532143
Atomization free energy at 298.15 K (kcal/mol): -1540.44046865