Molecule SMILES: CC12OCC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.17896, 1.95514, 1.6252
Dipole moment mu (Debye): 0.8108
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 926.257
Zero-point vibrational energy (Hartree): 0.134394
Internal energy at 0 K (Hartree): -458.903546
Internal energy at 298.15 K (Hartree): -458.895651
Enthalpy at 298.15 K (Hartree): -458.894707
Free energy at 298.15 K (Hartree): -458.935475
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1648.4617504371
Atomization energy at 298.15 K (kcal/mol): -1658.6167285841
Atomization enthalpy at 298.15 K (kcal/mol): -1668.099644592
Atomization free energy at 298.15 K (kcal/mol): -1532.1015015491