Molecule SMILES: C1C(O1)(CO)CO
Rotational constants A, B, C (GHz): 3.28737, 2.63413, 1.8067
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 52.88
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 726.7973
Zero-point vibrational energy (Hartree): 0.124372
Internal energy at 0 K (Hartree): -382.755486
Internal energy at 298.15 K (Hartree): -382.74811
Enthalpy at 298.15 K (Hartree): -382.747166
Free energy at 298.15 K (Hartree): -382.786944
Heat capacity at 298.15 K (cal/mol K): 26.749
Atomization energy at 0 K (kcal/mol): -1363.2488697931
Atomization energy at 298.15 K (kcal/mol): -1371.951164605
Atomization enthalpy at 298.15 K (kcal/mol): -1380.249343621
Atomization free energy at 298.15 K (kcal/mol): -1264.847300976