Molecule SMILES: OC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.45512, 2.41456, 1.9439
Dipole moment mu (Debye): 2.6502
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 733.3793
Zero-point vibrational energy (Hartree): 0.131751
Internal energy at 0 K (Hartree): -383.688152
Internal energy at 298.15 K (Hartree): -383.682095
Enthalpy at 298.15 K (Hartree): -383.68115
Free energy at 298.15 K (Hartree): -383.717815
Heat capacity at 298.15 K (cal/mol K): 25.593
Atomization energy at 0 K (kcal/mol): -1553.8239806021
Atomization energy at 298.15 K (kcal/mol): -1564.243767547
Atomization enthalpy at 298.15 K (kcal/mol): -1573.13368755
Atomization free energy at 298.15 K (kcal/mol): -1445.424938397