Molecule SMILES: CC1OC2(CC2O)C1O
Rotational constants A, B, C (GHz): 2.41938, 1.39662, 1.21198
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1126.1478
Zero-point vibrational energy (Hartree): 0.157061
Internal energy at 0 K (Hartree): -460.120759
Internal energy at 298.15 K (Hartree): -460.111585
Enthalpy at 298.15 K (Hartree): -460.110641
Free energy at 298.15 K (Hartree): -460.154665
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1784.4222429401
Atomization energy at 298.15 K (kcal/mol): -1795.551742564
Atomization enthalpy at 298.15 K (kcal/mol): -1806.220650582
Atomization free energy at 298.15 K (kcal/mol): -1655.9316175731