Molecule SMILES: CCC(O)CC(O)CO
Rotational constants A, B, C (GHz): 4.40894, 0.65547, 0.59673
Dipole moment mu (Debye): 1.2308
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1904.0777
Zero-point vibrational energy (Hartree): 0.203931
Internal energy at 0 K (Hartree): -462.563829
Internal energy at 298.15 K (Hartree): -462.552897
Enthalpy at 298.15 K (Hartree): -462.551953
Free energy at 298.15 K (Hartree): -462.600043
Heat capacity at 298.15 K (cal/mol K): 40.174
Atomization energy at 0 K (kcal/mol): -2061.7674157421
Atomization energy at 298.15 K (kcal/mol): -2075.34796552
Atomization enthalpy at 298.15 K (kcal/mol): -2088.3888575581
Atomization free energy at 298.15 K (kcal/mol): -1907.9831576031