Molecule SMILES: CC1OC(CO)C1O
Rotational constants A, B, C (GHz): 2.98799, 1.59371, 1.31207
Dipole moment mu (Debye): 1.923
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 996.6159
Zero-point vibrational energy (Hartree): 0.152615
Internal energy at 0 K (Hartree): -422.051372
Internal energy at 298.15 K (Hartree): -422.042668
Enthalpy at 298.15 K (Hartree): -422.041724
Free energy at 298.15 K (Hartree): -422.084879
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1644.7293269051
Atomization energy at 298.15 K (kcal/mol): -1655.2645755061
Atomization enthalpy at 298.15 K (kcal/mol): -1665.341115028
Atomization free energy at 298.15 K (kcal/mol): -1525.1154438521