Molecule SMILES: CC12OC3C1COC23
Rotational constants A, B, C (GHz): 3.49432, 2.33494, 1.97775
Dipole moment mu (Debye): 1.4223
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 746.1008
Zero-point vibrational energy (Hartree): 0.130805
Internal energy at 0 K (Hartree): -383.678074
Internal energy at 298.15 K (Hartree): -383.671675
Enthalpy at 298.15 K (Hartree): -383.670731
Free energy at 298.15 K (Hartree): -383.708299
Heat capacity at 298.15 K (cal/mol K): 25.457
Atomization energy at 0 K (kcal/mol): -1547.4999449
Atomization energy at 298.15 K (kcal/mol): -1557.705123767
Atomization enthalpy at 298.15 K (kcal/mol): -1566.595671279
Atomization free energy at 298.15 K (kcal/mol): -1439.453562753