Molecule SMILES: CC1(O)CC1(O)CCO
Rotational constants A, B, C (GHz): 3.06682, 1.05987, 0.91665
Dipole moment mu (Debye): 2.9301
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1347.9064
Zero-point vibrational energy (Hartree): 0.179417
Internal energy at 0 K (Hartree): -461.344103
Internal energy at 298.15 K (Hartree): -461.333777
Enthalpy at 298.15 K (Hartree): -461.332833
Free energy at 298.15 K (Hartree): -461.378753
Heat capacity at 298.15 K (cal/mol K): 39.266
Atomization energy at 0 K (kcal/mol): -1924.2299931221
Atomization energy at 298.15 K (kcal/mol): -1936.4137078661
Atomization enthalpy at 298.15 K (kcal/mol): -1948.268607894
Atomization free energy at 298.15 K (kcal/mol): -1782.835272679