Molecule SMILES: CC12OC1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.71297, 1.55649, 1.36059
Dipole moment mu (Debye): 0.8957
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1040.7899
Zero-point vibrational energy (Hartree): 0.157596
Internal energy at 0 K (Hartree): -422.970617
Internal energy at 298.15 K (Hartree): -422.962289
Enthalpy at 298.15 K (Hartree): -422.961344
Free energy at 298.15 K (Hartree): -423.002896
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1826.8826394251
Atomization energy at 298.15 K (kcal/mol): -1838.5436391721
Atomization enthalpy at 298.15 K (kcal/mol): -1849.211919681
Atomization free energy at 298.15 K (kcal/mol): -1697.627080587