Molecule SMILES: CCC(C)(O)C(O)CO
Rotational constants A, B, C (GHz): 2.34272, 1.15377, 0.95572
Dipole moment mu (Debye): 3.4621
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1363.7638
Zero-point vibrational energy (Hartree): 0.202459
Internal energy at 0 K (Hartree): -462.558907
Internal energy at 298.15 K (Hartree): -462.547592
Enthalpy at 298.15 K (Hartree): -462.546648
Free energy at 298.15 K (Hartree): -462.594828
Heat capacity at 298.15 K (cal/mol K): 42.176
Atomization energy at 0 K (kcal/mol): -2058.6788164441
Atomization energy at 298.15 K (kcal/mol): -2072.019030275
Atomization enthalpy at 298.15 K (kcal/mol): -2085.0599223131
Atomization free energy at 298.15 K (kcal/mol): -1904.710698168