Molecule SMILES: CC(C)(C(CO)CO)O
Rotational constants A, B, C (GHz): 1.8071, 1.38072, 0.98746
Dipole moment mu (Debye): 3.0654
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1321.4935
Zero-point vibrational energy (Hartree): 0.202923
Internal energy at 0 K (Hartree): -462.554469
Internal energy at 298.15 K (Hartree): -462.543333
Enthalpy at 298.15 K (Hartree): -462.542389
Free energy at 298.15 K (Hartree): -462.590572
Heat capacity at 298.15 K (cal/mol K): 41.586
Atomization energy at 0 K (kcal/mol): -2055.8939315021
Atomization energy at 298.15 K (kcal/mol): -2069.3464694441
Atomization enthalpy at 298.15 K (kcal/mol): -2082.387361482
Atomization free energy at 298.15 K (kcal/mol): -1902.040019864