Molecule SMILES: C1OC1C1OC2CC12
Rotational constants A, B, C (GHz): 4.96588, 1.5382, 1.49227
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 882.8404
Zero-point vibrational energy (Hartree): 0.130338
Internal energy at 0 K (Hartree): -383.661508
Internal energy at 298.15 K (Hartree): -383.654693
Enthalpy at 298.15 K (Hartree): -383.653749
Free energy at 298.15 K (Hartree): -383.69284
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1537.1046308061
Atomization energy at 298.15 K (kcal/mol): -1547.048765929
Atomization enthalpy at 298.15 K (kcal/mol): -1555.939313441
Atomization free energy at 298.15 K (kcal/mol): -1429.752901122