Molecule SMILES: CC12OC1CC1(O)CC21
Rotational constants A, B, C (GHz): 3.0902, 1.41474, 1.2755
Dipole moment mu (Debye): 0.8837
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1067.097
Zero-point vibrational energy (Hartree): 0.158618
Internal energy at 0 K (Hartree): -423.007907
Internal energy at 298.15 K (Hartree): -422.999808
Enthalpy at 298.15 K (Hartree): -422.998864
Free energy at 298.15 K (Hartree): -423.03985
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1850.2824500351
Atomization energy at 298.15 K (kcal/mol): -1862.0871493431
Atomization enthalpy at 298.15 K (kcal/mol): -1872.756057361
Atomization free energy at 298.15 K (kcal/mol): -1720.8160481731