Molecule SMILES: CC12OC1CC2O
Rotational constants A, B, C (GHz): 3.7752, 2.85273, 2.18155
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 662.1351
Zero-point vibrational energy (Hartree): 0.124287
Internal energy at 0 K (Hartree): -345.620113
Internal energy at 298.15 K (Hartree): -345.613398
Enthalpy at 298.15 K (Hartree): -345.612454
Free energy at 298.15 K (Hartree): -345.650387
Heat capacity at 298.15 K (cal/mol K): 25.463
Atomization energy at 0 K (kcal/mol): -1414.976946699
Atomization energy at 298.15 K (kcal/mol): -1424.094652469
Atomization enthalpy at 298.15 K (kcal/mol): -1432.392831485
Atomization free energy at 298.15 K (kcal/mol): -1316.088430898