Molecule SMILES: CC1(CO1)C(CO)CO
Rotational constants A, B, C (GHz): 1.83958, 1.47726, 1.03915
Dipole moment mu (Debye): 3.6878
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1248.2824
Zero-point vibrational energy (Hartree): 0.180406
Internal energy at 0 K (Hartree): -461.332665
Internal energy at 298.15 K (Hartree): -461.322517
Enthalpy at 298.15 K (Hartree): -461.321573
Free energy at 298.15 K (Hartree): -461.367557
Heat capacity at 298.15 K (cal/mol K): 37.616
Atomization energy at 0 K (kcal/mol): -1917.0525451801
Atomization energy at 298.15 K (kcal/mol): -1929.347956526
Atomization enthalpy at 298.15 K (kcal/mol): -1941.202856554
Atomization free energy at 298.15 K (kcal/mol): -1775.809681915