Molecule SMILES: CC(O)C(C)(O)CCO
Rotational constants A, B, C (GHz): 2.78184, 1.01929, 0.91473
Dipole moment mu (Debye): 2.939
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1401.8476
Zero-point vibrational energy (Hartree): 0.202557
Internal energy at 0 K (Hartree): -462.562858
Internal energy at 298.15 K (Hartree): -462.551661
Enthalpy at 298.15 K (Hartree): -462.550717
Free energy at 298.15 K (Hartree): -462.598606
Heat capacity at 298.15 K (cal/mol K): 42.061
Atomization energy at 0 K (kcal/mol): -2061.1581045031
Atomization energy at 298.15 K (kcal/mol): -2074.5723643961
Atomization enthalpy at 298.15 K (kcal/mol): -2087.6132564341
Atomization free energy at 298.15 K (kcal/mol): -1907.0814271701