Molecule SMILES: CC(O)C(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.25396, 1.25094, 1.00335
Dipole moment mu (Debye): 1.9025
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1317.9471
Zero-point vibrational energy (Hartree): 0.201784
Internal energy at 0 K (Hartree): -462.568145
Internal energy at 298.15 K (Hartree): -462.556903
Enthalpy at 298.15 K (Hartree): -462.555959
Free energy at 298.15 K (Hartree): -462.603704
Heat capacity at 298.15 K (cal/mol K): 42.566
Atomization energy at 0 K (kcal/mol): -2064.4757445861
Atomization energy at 298.15 K (kcal/mol): -2077.861766574
Atomization enthalpy at 298.15 K (kcal/mol): -2090.902658612
Atomization free energy at 298.15 K (kcal/mol): -1910.280468052