Molecule SMILES: OC12CC(O)(C1)COC2
Rotational constants A, B, C (GHz): 2.53363, 1.69062, 1.23452
Dipole moment mu (Debye): 0.584
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1035.9566
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -460.145984
Internal energy at 298.15 K (Hartree): -460.137838
Enthalpy at 298.15 K (Hartree): -460.136894
Free energy at 298.15 K (Hartree): -460.177901
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1800.2511574651
Atomization energy at 298.15 K (kcal/mol): -1812.025736341
Atomization enthalpy at 298.15 K (kcal/mol): -1822.694644359
Atomization free energy at 298.15 K (kcal/mol): -1670.5124166971