Molecule SMILES: C(C(CO)(C=O)O)O
Rotational constants A, B, C (GHz): 3.03573, 1.59704, 1.32673
Dipole moment mu (Debye): 1.0435
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 954.1745
Zero-point vibrational energy (Hartree): 0.128378
Internal energy at 0 K (Hartree): -458.00838
Internal energy at 298.15 K (Hartree): -457.999646
Enthalpy at 298.15 K (Hartree): -457.998702
Free energy at 298.15 K (Hartree): -458.041433
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1481.4182271281
Atomization energy at 298.15 K (kcal/mol): -1490.156917462
Atomization enthalpy at 298.15 K (kcal/mol): -1499.047464974
Atomization free energy at 298.15 K (kcal/mol): -1374.634393089