Molecule SMILES: CC(O)C(O)C(C)O
Rotational constants A, B, C (GHz): 3.04192, 1.35588, 1.18788
Dipole moment mu (Debye): 1.6233
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1121.7297
Zero-point vibrational energy (Hartree): 0.174084
Internal energy at 0 K (Hartree): -423.277382
Internal energy at 298.15 K (Hartree): -423.267318
Enthalpy at 298.15 K (Hartree): -423.266374
Free energy at 298.15 K (Hartree): -423.311685
Heat capacity at 298.15 K (cal/mol K): 37.011
Atomization energy at 0 K (kcal/mol): -1786.2100160811
Atomization energy at 298.15 K (kcal/mol): -1797.66895793
Atomization enthalpy at 298.15 K (kcal/mol): -1808.931489462
Atomization free energy at 298.15 K (kcal/mol): -1653.7246684201