Molecule SMILES: CC1OC2CC2O1
Rotational constants A, B, C (GHz): 5.9259, 2.43402, 2.08165
Dipole moment mu (Debye): 0.902
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 663.0222
Zero-point vibrational energy (Hartree): 0.125156
Internal energy at 0 K (Hartree): -345.635513
Internal energy at 298.15 K (Hartree): -345.629316
Enthalpy at 298.15 K (Hartree): -345.628372
Free energy at 298.15 K (Hartree): -345.665367
Heat capacity at 298.15 K (cal/mol K): 23.679
Atomization energy at 0 K (kcal/mol): -1424.640585299
Atomization energy at 298.15 K (kcal/mol): -1434.083340731
Atomization enthalpy at 298.15 K (kcal/mol): -1442.381519747
Atomization free energy at 298.15 K (kcal/mol): -1325.488515718