Molecule SMILES: C(C(CO)CO)O
Rotational constants A, B, C (GHz): 3.69485, 1.75261, 1.27766
Dipole moment mu (Debye): 2.8475
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 922.84
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -383.973315
Internal energy at 298.15 K (Hartree): -383.964834
Enthalpy at 298.15 K (Hartree): -383.963889
Free energy at 298.15 K (Hartree): -384.006032
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1499.5959078401
Atomization energy at 298.15 K (kcal/mol): -1509.381910695
Atomization enthalpy at 298.15 K (kcal/mol): -1518.865454212
Atomization free energy at 298.15 K (kcal/mol): -1388.6134110821